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qs_ks_utils.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2025 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief routines that build the Kohn-Sham matrix (i.e calculate the coulomb
10!> and xc parts
11!> \par History
12!> 05.2002 moved from qs_scf (see there the history) [fawzi]
13!> JGH [30.08.02] multi-grid arrays independent from density and potential
14!> 10.2002 introduced pools, uses updated rho as input,
15!> removed most temporary variables, renamed may vars,
16!> began conversion to LSD [fawzi]
17!> 10.2004 moved calculate_w_matrix here [Joost VandeVondele]
18!> introduced energy derivative wrt MOs [Joost VandeVondele]
19!> \author Fawzi Mohamed
20! **************************************************************************************************
21
22MODULE qs_ks_utils
23 USE admm_types, ONLY: admm_type,&
24 get_admm_env
25 USE atomic_kind_types, ONLY: atomic_kind_type
26 USE cell_types, ONLY: cell_type
27 USE cp_control_types, ONLY: dft_control_type
28 USE cp_dbcsr_api, ONLY: &
29 dbcsr_add, dbcsr_copy, dbcsr_deallocate_matrix, dbcsr_get_info, dbcsr_init_p, &
30 dbcsr_multiply, dbcsr_p_type, dbcsr_release_p, dbcsr_scale, dbcsr_set, dbcsr_type
31 USE cp_dbcsr_contrib, ONLY: dbcsr_dot,&
32 dbcsr_scale_by_vector
33 USE cp_dbcsr_operations, ONLY: copy_dbcsr_to_fm,&
34 copy_fm_to_dbcsr,&
35 cp_dbcsr_plus_fm_fm_t,&
36 cp_dbcsr_sm_fm_multiply,&
37 dbcsr_allocate_matrix_set,&
38 dbcsr_deallocate_matrix_set
39 USE cp_ddapc, ONLY: cp_ddapc_apply_cd
40 USE cp_fm_struct, ONLY: cp_fm_struct_create,&
41 cp_fm_struct_release,&
42 cp_fm_struct_type
43 USE cp_fm_types, ONLY: cp_fm_create,&
44 cp_fm_get_info,&
45 cp_fm_release,&
46 cp_fm_set_all,&
47 cp_fm_to_fm,&
48 cp_fm_type
49 USE cp_log_handling, ONLY: cp_get_default_logger,&
50 cp_logger_type,&
51 cp_to_string
52 USE cp_output_handling, ONLY: cp_p_file,&
53 cp_print_key_finished_output,&
54 cp_print_key_should_output,&
55 cp_print_key_unit_nr
56 USE hfx_admm_utils, ONLY: tddft_hfx_matrix
57 USE hfx_derivatives, ONLY: derivatives_four_center
58 USE hfx_types, ONLY: hfx_type
59 USE input_constants, ONLY: &
60 cdft_alpha_constraint, cdft_beta_constraint, cdft_charge_constraint, &
61 cdft_magnetization_constraint, do_admm_aux_exch_func_none, do_ppl_grid, sic_ad, sic_eo, &
62 sic_list_all, sic_list_unpaired, sic_mauri_spz, sic_mauri_us, sic_none
63 USE input_section_types, ONLY: section_vals_get_subs_vals,&
64 section_vals_type,&
65 section_vals_val_get
66 USE kahan_sum, ONLY: accurate_dot_product,&
67 accurate_sum
68 USE kinds, ONLY: default_string_length,&
69 dp
70 USE kpoint_types, ONLY: get_kpoint_info,&
71 kpoint_type
72 USE lri_environment_methods, ONLY: v_int_ppl_update
73 USE lri_environment_types, ONLY: lri_density_type,&
74 lri_environment_type,&
75 lri_kind_type
76 USE lri_forces, ONLY: calculate_lri_forces,&
77 calculate_ri_forces
78 USE lri_ks_methods, ONLY: calculate_lri_ks_matrix,&
79 calculate_ri_ks_matrix
80 USE message_passing, ONLY: mp_para_env_type
81 USE ps_implicit_types, ONLY: mixed_bc,&
82 mixed_periodic_bc,&
83 neumann_bc,&
84 periodic_bc
85 USE pw_env_types, ONLY: pw_env_get,&
86 pw_env_type
87 USE pw_methods, ONLY: pw_axpy,&
88 pw_copy,&
89 pw_integral_ab,&
90 pw_integrate_function,&
91 pw_scale,&
92 pw_transfer,&
93 pw_zero
94 USE pw_poisson_methods, ONLY: pw_poisson_solve
95 USE pw_poisson_types, ONLY: pw_poisson_implicit,&
96 pw_poisson_type
97 USE pw_pool_types, ONLY: pw_pool_type
98 USE pw_types, ONLY: pw_c1d_gs_type,&
99 pw_r3d_rs_type
100 USE qs_cdft_types, ONLY: cdft_control_type
101 USE qs_charges_types, ONLY: qs_charges_type
102 USE qs_collocate_density, ONLY: calculate_rho_elec
103 USE qs_energy_types, ONLY: qs_energy_type
104 USE qs_environment_types, ONLY: get_qs_env,&
105 qs_environment_type
106 USE qs_force_types, ONLY: qs_force_type
107 USE qs_integrate_potential, ONLY: integrate_v_rspace,&
108 integrate_v_rspace_diagonal,&
109 integrate_v_rspace_one_center
110 USE qs_kind_types, ONLY: get_qs_kind_set,&
111 qs_kind_type
112 USE qs_ks_qmmm_methods, ONLY: qmmm_modify_hartree_pot
113 USE qs_ks_types, ONLY: get_ks_env,&
114 qs_ks_env_type
115 USE qs_mo_types, ONLY: get_mo_set,&
116 mo_set_type
117 USE qs_rho_types, ONLY: qs_rho_get,&
118 qs_rho_type
119 USE task_list_types, ONLY: task_list_type
120 USE virial_types, ONLY: virial_type
121 USE xc, ONLY: xc_exc_calc,&
122 xc_vxc_pw_create1
123#include "./base/base_uses.f90"
124
125 IMPLICIT NONE
126
127 PRIVATE
128
129 LOGICAL, PARAMETER :: debug_this_module = .true.
130 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_ks_utils'
131
132 PUBLIC :: low_spin_roks, sic_explicit_orbitals, calc_v_sic_rspace, print_densities, &
133 print_detailed_energy, compute_matrix_vxc, sum_up_and_integrate, &
134 calculate_zmp_potential, get_embed_potential_energy
135
136CONTAINS
137
138! **************************************************************************************************
139!> \brief do ROKS calculations yielding low spin states
140!> \param energy ...
141!> \param qs_env ...
142!> \param dft_control ...
143!> \param do_hfx ...
144!> \param just_energy ...
145!> \param calculate_forces ...
146!> \param auxbas_pw_pool ...
147! **************************************************************************************************
148 SUBROUTINE low_spin_roks(energy, qs_env, dft_control, do_hfx, just_energy, &
149 calculate_forces, auxbas_pw_pool)
150
151 TYPE(qs_energy_type), POINTER :: energy
152 TYPE(qs_environment_type), POINTER :: qs_env
153 TYPE(dft_control_type), POINTER :: dft_control
154 LOGICAL, INTENT(IN) :: do_hfx, just_energy, calculate_forces
155 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
156
157 CHARACTER(*), PARAMETER :: routinen = 'low_spin_roks'
158
159 INTEGER :: handle, irep, ispin, iterm, k, k_alpha, &
160 k_beta, n_rep, nelectron, nspin, nterms
161 INTEGER, DIMENSION(:), POINTER :: ivec
162 INTEGER, DIMENSION(:, :, :), POINTER :: occupations
163 LOGICAL :: compute_virial, in_range, &
164 uniform_occupation
165 REAL(kind=dp) :: ehfx, exc
166 REAL(kind=dp), DIMENSION(3, 3) :: virial_xc_tmp
167 REAL(kind=dp), DIMENSION(:), POINTER :: energy_scaling, rvec, scaling
168 TYPE(cell_type), POINTER :: cell
169 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_h, matrix_hfx, matrix_p, mdummy, &
170 mo_derivs, rho_ao
171 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_p2
172 TYPE(dbcsr_type), POINTER :: dbcsr_deriv, fm_deriv, fm_scaled, &
173 mo_coeff
174 TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data
175 TYPE(mo_set_type), DIMENSION(:), POINTER :: mo_array
176 TYPE(mp_para_env_type), POINTER :: para_env
177 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g
178 TYPE(pw_env_type), POINTER :: pw_env
179 TYPE(pw_pool_type), POINTER :: xc_pw_pool
180 TYPE(pw_r3d_rs_type) :: work_v_rspace
181 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r, tau, vxc, vxc_tau
182 TYPE(qs_ks_env_type), POINTER :: ks_env
183 TYPE(qs_rho_type), POINTER :: rho
184 TYPE(section_vals_type), POINTER :: hfx_section, input, &
185 low_spin_roks_section, xc_section
186 TYPE(virial_type), POINTER :: virial
187
188 IF (.NOT. dft_control%low_spin_roks) RETURN
189
190 CALL timeset(routinen, handle)
191
192 NULLIFY (ks_env, rho_ao)
193
194 ! Test for not compatible options
195 IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) THEN
196 CALL cp_abort(__location__, "GAPW/GAPW_XC are not compatible with low spin ROKS method.")
197 END IF
198 IF (dft_control%do_admm) THEN
199 CALL cp_abort(__location__, "ADMM not compatible with low spin ROKS method.")
200 END IF
201 IF (dft_control%do_admm) THEN
202 IF (qs_env%admm_env%aux_exch_func /= do_admm_aux_exch_func_none) THEN
203 CALL cp_abort(__location__, "ADMM with XC correction functional "// &
204 "not compatible with low spin ROKS method.")
205 END IF
206 END IF
207 IF (dft_control%qs_control%semi_empirical .OR. dft_control%qs_control%dftb .OR. &
208 dft_control%qs_control%xtb) THEN
209 CALL cp_abort(__location__, "SE/xTB/DFTB are not compatible with low spin ROKS method.")
210 END IF
211
212 CALL get_qs_env(qs_env, &
213 ks_env=ks_env, &
214 mo_derivs=mo_derivs, &
215 mos=mo_array, &
216 rho=rho, &
217 pw_env=pw_env, &
218 input=input, &
219 cell=cell, &
220 virial=virial)
221
222 CALL qs_rho_get(rho, rho_ao=rho_ao)
223
224 compute_virial = virial%pv_calculate .AND. (.NOT. virial%pv_numer)
225 xc_section => section_vals_get_subs_vals(input, "DFT%XC")
226 hfx_section => section_vals_get_subs_vals(input, "DFT%XC%HF")
227
228 ! some assumptions need to be checked
229 ! we have two spins
230 cpassert(SIZE(mo_array, 1) == 2)
231 nspin = 2
232 ! we want uniform occupations
233 CALL get_mo_set(mo_set=mo_array(1), uniform_occupation=uniform_occupation)
234 cpassert(uniform_occupation)
235 CALL get_mo_set(mo_set=mo_array(2), mo_coeff_b=mo_coeff, uniform_occupation=uniform_occupation)
236 cpassert(uniform_occupation)
237 IF (do_hfx .AND. calculate_forces .AND. compute_virial) THEN
238 CALL cp_abort(__location__, "ROKS virial with HFX not available.")
239 END IF
240
241 NULLIFY (dbcsr_deriv)
242 CALL dbcsr_init_p(dbcsr_deriv)
243 CALL dbcsr_copy(dbcsr_deriv, mo_derivs(1)%matrix)
244 CALL dbcsr_set(dbcsr_deriv, 0.0_dp)
245
246 ! basic info
247 CALL get_mo_set(mo_set=mo_array(1), mo_coeff_b=mo_coeff)
248 CALL dbcsr_get_info(mo_coeff, nfullcols_total=k_alpha)
249 CALL get_mo_set(mo_set=mo_array(2), mo_coeff_b=mo_coeff)
250 CALL dbcsr_get_info(mo_coeff, nfullcols_total=k_beta)
251
252 ! read the input
253 low_spin_roks_section => section_vals_get_subs_vals(input, "DFT%LOW_SPIN_ROKS")
254
255 CALL section_vals_val_get(low_spin_roks_section, "ENERGY_SCALING", r_vals=rvec)
256 nterms = SIZE(rvec)
257 ALLOCATE (energy_scaling(nterms))
258 energy_scaling = rvec !? just wondering, should this add up to 1, in which case we should cpp?
259
260 CALL section_vals_val_get(low_spin_roks_section, "SPIN_CONFIGURATION", n_rep_val=n_rep)
261 cpassert(n_rep == nterms)
262 CALL section_vals_val_get(low_spin_roks_section, "SPIN_CONFIGURATION", i_rep_val=1, i_vals=ivec)
263 nelectron = SIZE(ivec)
264 cpassert(nelectron == k_alpha - k_beta)
265 ALLOCATE (occupations(2, nelectron, nterms))
266 occupations = 0
267 DO iterm = 1, nterms
268 CALL section_vals_val_get(low_spin_roks_section, "SPIN_CONFIGURATION", i_rep_val=iterm, i_vals=ivec)
269 cpassert(nelectron == SIZE(ivec))
270 in_range = all(ivec >= 1) .AND. all(ivec <= 2)
271 cpassert(in_range)
272 DO k = 1, nelectron
273 occupations(ivec(k), k, iterm) = 1
274 END DO
275 END DO
276
277 ! set up general data structures
278 ! density matrices, kohn-sham matrices
279
280 NULLIFY (matrix_p)
281 CALL dbcsr_allocate_matrix_set(matrix_p, nspin)
282 DO ispin = 1, nspin
283 ALLOCATE (matrix_p(ispin)%matrix)
284 CALL dbcsr_copy(matrix_p(ispin)%matrix, rho_ao(1)%matrix, &
285 name="density matrix low spin roks")
286 CALL dbcsr_set(matrix_p(ispin)%matrix, 0.0_dp)
287 END DO
288
289 NULLIFY (matrix_h)
290 CALL dbcsr_allocate_matrix_set(matrix_h, nspin)
291 DO ispin = 1, nspin
292 ALLOCATE (matrix_h(ispin)%matrix)
293 CALL dbcsr_copy(matrix_h(ispin)%matrix, rho_ao(1)%matrix, &
294 name="KS matrix low spin roks")
295 CALL dbcsr_set(matrix_h(ispin)%matrix, 0.0_dp)
296 END DO
297
298 IF (do_hfx) THEN
299 NULLIFY (matrix_hfx)
300 CALL dbcsr_allocate_matrix_set(matrix_hfx, nspin)
301 DO ispin = 1, nspin
302 ALLOCATE (matrix_hfx(ispin)%matrix)
303 CALL dbcsr_copy(matrix_hfx(ispin)%matrix, rho_ao(1)%matrix, &
304 name="HFX matrix low spin roks")
305 END DO
306 END IF
307
308 ! grids in real and g space for rho and vxc
309 ! tau functionals are not supported
310 NULLIFY (tau, vxc_tau, vxc)
311 CALL pw_env_get(pw_env, xc_pw_pool=xc_pw_pool)
312
313 ALLOCATE (rho_r(nspin))
314 ALLOCATE (rho_g(nspin))
315 DO ispin = 1, nspin
316 CALL auxbas_pw_pool%create_pw(rho_r(ispin))
317 CALL auxbas_pw_pool%create_pw(rho_g(ispin))
318 END DO
319 CALL auxbas_pw_pool%create_pw(work_v_rspace)
320
321 ! get mo matrices needed to construct the density matrices
322 ! we will base all on the alpha spin matrix, obviously possible in ROKS
323 CALL get_mo_set(mo_set=mo_array(1), mo_coeff_b=mo_coeff)
324 NULLIFY (fm_scaled, fm_deriv)
325 CALL dbcsr_init_p(fm_scaled)
326 CALL dbcsr_init_p(fm_deriv)
327 CALL dbcsr_copy(fm_scaled, mo_coeff)
328 CALL dbcsr_copy(fm_deriv, mo_coeff)
329
330 ALLOCATE (scaling(k_alpha))
331
332 ! for each term, add it with the given scaling factor to the energy, and compute the required derivatives
333 DO iterm = 1, nterms
334
335 DO ispin = 1, nspin
336 ! compute the proper density matrices with the required occupations
337 CALL dbcsr_set(matrix_p(ispin)%matrix, 0.0_dp)
338 scaling = 1.0_dp
339 scaling(k_alpha - nelectron + 1:k_alpha) = occupations(ispin, :, iterm)
340 CALL dbcsr_copy(fm_scaled, mo_coeff)
341 CALL dbcsr_scale_by_vector(fm_scaled, scaling, side='right')
342 CALL dbcsr_multiply('n', 't', 1.0_dp, mo_coeff, fm_scaled, &
343 0.0_dp, matrix_p(ispin)%matrix, retain_sparsity=.true.)
344 ! compute the densities on the grid
345 CALL calculate_rho_elec(matrix_p=matrix_p(ispin)%matrix, &
346 rho=rho_r(ispin), rho_gspace=rho_g(ispin), &
347 ks_env=ks_env)
348 END DO
349
350 ! compute the exchange energies / potential if needed
351 IF (just_energy) THEN
352 exc = xc_exc_calc(rho_r=rho_r, rho_g=rho_g, tau=tau, xc_section=xc_section, &
353 pw_pool=xc_pw_pool)
354 ELSE
355 cpassert(.NOT. compute_virial)
356 CALL xc_vxc_pw_create1(vxc_rho=vxc, rho_r=rho_r, &
357 rho_g=rho_g, tau=tau, vxc_tau=vxc_tau, exc=exc, xc_section=xc_section, &
358 pw_pool=xc_pw_pool, compute_virial=.false., virial_xc=virial_xc_tmp)
359 END IF
360
361 energy%exc = energy%exc + energy_scaling(iterm)*exc
362
363 IF (do_hfx) THEN
364 ! Add Hartree-Fock contribution
365 DO ispin = 1, nspin
366 CALL dbcsr_set(matrix_hfx(ispin)%matrix, 0.0_dp)
367 END DO
368 ehfx = energy%ex
369 CALL tddft_hfx_matrix(matrix_hfx, matrix_p, qs_env, &
370 recalc_integrals=.false., update_energy=.true.)
371 energy%ex = ehfx + energy_scaling(iterm)*energy%ex
372 END IF
373
374 ! add the corresponding derivatives to the MO derivatives
375 IF (.NOT. just_energy) THEN
376 ! get the potential in matrix form
377 DO ispin = 1, nspin
378 CALL dbcsr_set(matrix_h(ispin)%matrix, 0.0_dp)
379 ! use a work_v_rspace
380 CALL pw_axpy(vxc(ispin), work_v_rspace, energy_scaling(iterm)*vxc(ispin)%pw_grid%dvol, 0.0_dp)
381 CALL integrate_v_rspace(v_rspace=work_v_rspace, pmat=matrix_p(ispin), hmat=matrix_h(ispin), &
382 qs_env=qs_env, calculate_forces=calculate_forces)
383 CALL auxbas_pw_pool%give_back_pw(vxc(ispin))
384 END DO
385 DEALLOCATE (vxc)
386
387 IF (do_hfx) THEN
388 ! add HFX contribution
389 DO ispin = 1, nspin
390 CALL dbcsr_add(matrix_h(ispin)%matrix, matrix_hfx(ispin)%matrix, &
391 1.0_dp, energy_scaling(iterm))
392 END DO
393 IF (calculate_forces) THEN
394 CALL get_qs_env(qs_env, x_data=x_data, para_env=para_env)
395 IF (x_data(1, 1)%n_rep_hf /= 1) THEN
396 CALL cp_abort(__location__, "Multiple HFX section forces not compatible "// &
397 "with low spin ROKS method.")
398 END IF
399 IF (x_data(1, 1)%do_hfx_ri) THEN
400 CALL cp_abort(__location__, "HFX_RI forces not compatible with low spin ROKS method.")
401 ELSE
402 irep = 1
403 NULLIFY (mdummy)
404 matrix_p2(1:nspin, 1:1) => matrix_p(1:nspin)
405 CALL derivatives_four_center(qs_env, matrix_p2, mdummy, hfx_section, para_env, &
406 irep, compute_virial, &
407 adiabatic_rescale_factor=energy_scaling(iterm))
408 END IF
409 END IF
410
411 END IF
412
413 ! add this to the mo_derivs, again based on the alpha mo_coeff
414 DO ispin = 1, nspin
415 CALL dbcsr_multiply('n', 'n', 1.0_dp, matrix_h(ispin)%matrix, mo_coeff, &
416 0.0_dp, dbcsr_deriv, last_column=k_alpha)
417
418 scaling = 1.0_dp
419 scaling(k_alpha - nelectron + 1:k_alpha) = occupations(ispin, :, iterm)
420 CALL dbcsr_scale_by_vector(dbcsr_deriv, scaling, side='right')
421 CALL dbcsr_add(mo_derivs(1)%matrix, dbcsr_deriv, 1.0_dp, 1.0_dp)
422 END DO
423
424 END IF
425
426 END DO
427
428 ! release allocated memory
429 DO ispin = 1, nspin
430 CALL auxbas_pw_pool%give_back_pw(rho_r(ispin))
431 CALL auxbas_pw_pool%give_back_pw(rho_g(ispin))
432 END DO
433 DEALLOCATE (rho_r, rho_g)
434 CALL dbcsr_deallocate_matrix_set(matrix_p)
435 CALL dbcsr_deallocate_matrix_set(matrix_h)
436 IF (do_hfx) THEN
437 CALL dbcsr_deallocate_matrix_set(matrix_hfx)
438 END IF
439
440 CALL auxbas_pw_pool%give_back_pw(work_v_rspace)
441
442 CALL dbcsr_release_p(fm_deriv)
443 CALL dbcsr_release_p(fm_scaled)
444
445 DEALLOCATE (occupations)
446 DEALLOCATE (energy_scaling)
447 DEALLOCATE (scaling)
448
449 CALL dbcsr_release_p(dbcsr_deriv)
450
451 CALL timestop(handle)
452
453 END SUBROUTINE low_spin_roks
454! **************************************************************************************************
455!> \brief do sic calculations on explicit orbitals
456!> \param energy ...
457!> \param qs_env ...
458!> \param dft_control ...
459!> \param poisson_env ...
460!> \param just_energy ...
461!> \param calculate_forces ...
462!> \param auxbas_pw_pool ...
463! **************************************************************************************************
464 SUBROUTINE sic_explicit_orbitals(energy, qs_env, dft_control, poisson_env, just_energy, &
465 calculate_forces, auxbas_pw_pool)
466
467 TYPE(qs_energy_type), POINTER :: energy
468 TYPE(qs_environment_type), POINTER :: qs_env
469 TYPE(dft_control_type), POINTER :: dft_control
470 TYPE(pw_poisson_type), POINTER :: poisson_env
471 LOGICAL, INTENT(IN) :: just_energy, calculate_forces
472 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
473
474 CHARACTER(*), PARAMETER :: routinen = 'sic_explicit_orbitals'
475
476 INTEGER :: handle, i, iorb, k_alpha, k_beta, norb
477 INTEGER, ALLOCATABLE, DIMENSION(:, :) :: sic_orbital_list
478 LOGICAL :: compute_virial, uniform_occupation
479 REAL(kind=dp) :: ener, exc
480 REAL(kind=dp), DIMENSION(3, 3) :: virial_xc_tmp
481 TYPE(cell_type), POINTER :: cell
482 TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
483 TYPE(cp_fm_type) :: matrix_hv, matrix_v
484 TYPE(cp_fm_type), ALLOCATABLE, DIMENSION(:) :: mo_derivs_local
485 TYPE(cp_fm_type), POINTER :: mo_coeff
486 TYPE(dbcsr_p_type) :: orb_density_matrix_p, orb_h_p
487 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: mo_derivs, rho_ao, tmp_dbcsr
488 TYPE(dbcsr_type), POINTER :: orb_density_matrix, orb_h
489 TYPE(mo_set_type), DIMENSION(:), POINTER :: mo_array
490 TYPE(pw_c1d_gs_type) :: work_v_gspace
491 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g
492 TYPE(pw_c1d_gs_type), TARGET :: orb_rho_g, tmp_g
493 TYPE(pw_env_type), POINTER :: pw_env
494 TYPE(pw_pool_type), POINTER :: xc_pw_pool
495 TYPE(pw_r3d_rs_type) :: work_v_rspace
496 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r, tau, vxc, vxc_tau
497 TYPE(pw_r3d_rs_type), TARGET :: orb_rho_r, tmp_r
498 TYPE(qs_ks_env_type), POINTER :: ks_env
499 TYPE(qs_rho_type), POINTER :: rho
500 TYPE(section_vals_type), POINTER :: input, xc_section
501 TYPE(virial_type), POINTER :: virial
502
503 IF (dft_control%sic_method_id .NE. sic_eo) RETURN
504
505 CALL timeset(routinen, handle)
506
507 NULLIFY (tau, vxc_tau, mo_derivs, ks_env, rho_ao)
508
509 ! generate the lists of orbitals that need sic treatment
510 CALL get_qs_env(qs_env, &
511 ks_env=ks_env, &
512 mo_derivs=mo_derivs, &
513 mos=mo_array, &
514 rho=rho, &
515 pw_env=pw_env, &
516 input=input, &
517 cell=cell, &
518 virial=virial)
519
520 CALL qs_rho_get(rho, rho_ao=rho_ao)
521
522 compute_virial = virial%pv_calculate .AND. (.NOT. virial%pv_numer)
523 xc_section => section_vals_get_subs_vals(input, "DFT%XC")
524
525 DO i = 1, SIZE(mo_array) !fm->dbcsr
526 IF (mo_array(i)%use_mo_coeff_b) THEN !fm->dbcsr
527 CALL copy_dbcsr_to_fm(mo_array(i)%mo_coeff_b, &
528 mo_array(i)%mo_coeff) !fm->dbcsr
529 END IF !fm->dbcsr
530 END DO !fm->dbcsr
531
532 CALL pw_env_get(pw_env, xc_pw_pool=xc_pw_pool)
533
534 ! we have two spins
535 cpassert(SIZE(mo_array, 1) == 2)
536 ! we want uniform occupations
537 CALL get_mo_set(mo_set=mo_array(1), uniform_occupation=uniform_occupation)
538 cpassert(uniform_occupation)
539 CALL get_mo_set(mo_set=mo_array(2), mo_coeff=mo_coeff, uniform_occupation=uniform_occupation)
540 cpassert(uniform_occupation)
541
542 NULLIFY (tmp_dbcsr)
543 CALL dbcsr_allocate_matrix_set(tmp_dbcsr, SIZE(mo_derivs, 1))
544 DO i = 1, SIZE(mo_derivs, 1) !fm->dbcsr
545 !
546 NULLIFY (tmp_dbcsr(i)%matrix)
547 CALL dbcsr_init_p(tmp_dbcsr(i)%matrix)
548 CALL dbcsr_copy(tmp_dbcsr(i)%matrix, mo_derivs(i)%matrix)
549 CALL dbcsr_set(tmp_dbcsr(i)%matrix, 0.0_dp)
550 END DO !fm->dbcsr
551
552 k_alpha = 0; k_beta = 0
553 SELECT CASE (dft_control%sic_list_id)
554 CASE (sic_list_all)
555
556 CALL get_mo_set(mo_set=mo_array(1), mo_coeff=mo_coeff)
557 CALL cp_fm_get_info(mo_coeff, ncol_global=k_alpha)
558
559 IF (SIZE(mo_array, 1) > 1) THEN
560 CALL get_mo_set(mo_set=mo_array(2), mo_coeff=mo_coeff)
561 CALL cp_fm_get_info(mo_coeff, ncol_global=k_beta)
562 END IF
563
564 norb = k_alpha + k_beta
565 ALLOCATE (sic_orbital_list(3, norb))
566
567 iorb = 0
568 DO i = 1, k_alpha
569 iorb = iorb + 1
570 sic_orbital_list(1, iorb) = 1
571 sic_orbital_list(2, iorb) = i
572 sic_orbital_list(3, iorb) = 1
573 END DO
574 DO i = 1, k_beta
575 iorb = iorb + 1
576 sic_orbital_list(1, iorb) = 2
577 sic_orbital_list(2, iorb) = i
578 IF (SIZE(mo_derivs, 1) == 1) THEN
579 sic_orbital_list(3, iorb) = 1
580 ELSE
581 sic_orbital_list(3, iorb) = 2
582 END IF
583 END DO
584
585 CASE (sic_list_unpaired)
586 ! we have two spins
587 cpassert(SIZE(mo_array, 1) == 2)
588 ! we have them restricted
589 cpassert(SIZE(mo_derivs, 1) == 1)
590 cpassert(dft_control%restricted)
591
592 CALL get_mo_set(mo_set=mo_array(1), mo_coeff=mo_coeff)
593 CALL cp_fm_get_info(mo_coeff, ncol_global=k_alpha)
594
595 CALL get_mo_set(mo_set=mo_array(2), mo_coeff=mo_coeff)
596 CALL cp_fm_get_info(mo_coeff, ncol_global=k_beta)
597
598 norb = k_alpha - k_beta
599 ALLOCATE (sic_orbital_list(3, norb))
600
601 iorb = 0
602 DO i = k_beta + 1, k_alpha
603 iorb = iorb + 1
604 sic_orbital_list(1, iorb) = 1
605 sic_orbital_list(2, iorb) = i
606 ! we are guaranteed to be restricted
607 sic_orbital_list(3, iorb) = 1
608 END DO
609
610 CASE DEFAULT
611 cpabort("")
612 END SELECT
613
614 ! data needed for each of the orbs
615 CALL auxbas_pw_pool%create_pw(orb_rho_r)
616 CALL auxbas_pw_pool%create_pw(tmp_r)
617 CALL auxbas_pw_pool%create_pw(orb_rho_g)
618 CALL auxbas_pw_pool%create_pw(tmp_g)
619 CALL auxbas_pw_pool%create_pw(work_v_gspace)
620 CALL auxbas_pw_pool%create_pw(work_v_rspace)
621
622 ALLOCATE (orb_density_matrix)
623 CALL dbcsr_copy(orb_density_matrix, rho_ao(1)%matrix, &
624 name="orb_density_matrix")
625 CALL dbcsr_set(orb_density_matrix, 0.0_dp)
626 orb_density_matrix_p%matrix => orb_density_matrix
627
628 ALLOCATE (orb_h)
629 CALL dbcsr_copy(orb_h, rho_ao(1)%matrix, &
630 name="orb_density_matrix")
631 CALL dbcsr_set(orb_h, 0.0_dp)
632 orb_h_p%matrix => orb_h
633
634 CALL get_mo_set(mo_set=mo_array(1), mo_coeff=mo_coeff)
635
636 CALL cp_fm_struct_create(fm_struct_tmp, ncol_global=1, &
637 template_fmstruct=mo_coeff%matrix_struct)
638 CALL cp_fm_create(matrix_v, fm_struct_tmp, name="matrix_v")
639 CALL cp_fm_create(matrix_hv, fm_struct_tmp, name="matrix_hv")
640 CALL cp_fm_struct_release(fm_struct_tmp)
641
642 ALLOCATE (mo_derivs_local(SIZE(mo_array, 1)))
643 DO i = 1, SIZE(mo_array, 1)
644 CALL get_mo_set(mo_set=mo_array(i), mo_coeff=mo_coeff)
645 CALL cp_fm_create(mo_derivs_local(i), mo_coeff%matrix_struct)
646 END DO
647
648 ALLOCATE (rho_r(2))
649 rho_r(1) = orb_rho_r
650 rho_r(2) = tmp_r
651 CALL pw_zero(tmp_r)
652
653 ALLOCATE (rho_g(2))
654 rho_g(1) = orb_rho_g
655 rho_g(2) = tmp_g
656 CALL pw_zero(tmp_g)
657
658 NULLIFY (vxc)
659 ! now apply to SIC correction to each selected orbital
660 DO iorb = 1, norb
661 ! extract the proper orbital from the mo_coeff
662 CALL get_mo_set(mo_set=mo_array(sic_orbital_list(1, iorb)), mo_coeff=mo_coeff)
663 CALL cp_fm_to_fm(mo_coeff, matrix_v, 1, sic_orbital_list(2, iorb), 1)
664
665 ! construct the density matrix and the corresponding density
666 CALL dbcsr_set(orb_density_matrix, 0.0_dp)
667 CALL cp_dbcsr_plus_fm_fm_t(orb_density_matrix, matrix_v=matrix_v, ncol=1, &
668 alpha=1.0_dp)
669
670 CALL calculate_rho_elec(matrix_p=orb_density_matrix, &
671 rho=orb_rho_r, rho_gspace=orb_rho_g, &
672 ks_env=ks_env)
673
674 ! compute the energy functional for this orbital and its derivative
675
676 CALL pw_poisson_solve(poisson_env, orb_rho_g, ener, work_v_gspace)
677 ! no PBC correction is done here, see "calc_v_sic_rspace" for SIC methods
678 ! with PBC aware corrections
679 energy%hartree = energy%hartree - dft_control%sic_scaling_a*ener
680 IF (.NOT. just_energy) THEN
681 CALL pw_transfer(work_v_gspace, work_v_rspace)
682 CALL pw_scale(work_v_rspace, -dft_control%sic_scaling_a*work_v_rspace%pw_grid%dvol)
683 CALL dbcsr_set(orb_h, 0.0_dp)
684 END IF
685
686 IF (just_energy) THEN
687 exc = xc_exc_calc(rho_r=rho_r, rho_g=rho_g, tau=tau, xc_section=xc_section, &
688 pw_pool=xc_pw_pool)
689 ELSE
690 cpassert(.NOT. compute_virial)
691 CALL xc_vxc_pw_create1(vxc_rho=vxc, rho_r=rho_r, &
692 rho_g=rho_g, tau=tau, vxc_tau=vxc_tau, exc=exc, xc_section=xc_section, &
693 pw_pool=xc_pw_pool, compute_virial=compute_virial, virial_xc=virial_xc_tmp)
694 ! add to the existing work_v_rspace
695 CALL pw_axpy(vxc(1), work_v_rspace, -dft_control%sic_scaling_b*vxc(1)%pw_grid%dvol)
696 END IF
697 energy%exc = energy%exc - dft_control%sic_scaling_b*exc
698
699 IF (.NOT. just_energy) THEN
700 ! note, orb_h (which is being pointed to with orb_h_p) is zeroed above
701 CALL integrate_v_rspace(v_rspace=work_v_rspace, pmat=orb_density_matrix_p, hmat=orb_h_p, &
702 qs_env=qs_env, calculate_forces=calculate_forces)
703
704 ! add this to the mo_derivs
705 CALL cp_dbcsr_sm_fm_multiply(orb_h, matrix_v, matrix_hv, 1)
706 ! silly trick, copy to an array of the right size and add to mo_derivs
707 CALL cp_fm_set_all(mo_derivs_local(sic_orbital_list(3, iorb)), 0.0_dp)
708 CALL cp_fm_to_fm(matrix_hv, mo_derivs_local(sic_orbital_list(3, iorb)), 1, 1, sic_orbital_list(2, iorb))
709 CALL copy_fm_to_dbcsr(mo_derivs_local(sic_orbital_list(3, iorb)), &
710 tmp_dbcsr(sic_orbital_list(3, iorb))%matrix)
711 CALL dbcsr_add(mo_derivs(sic_orbital_list(3, iorb))%matrix, &
712 tmp_dbcsr(sic_orbital_list(3, iorb))%matrix, 1.0_dp, 1.0_dp)
713 !
714 ! need to deallocate vxc
715 CALL xc_pw_pool%give_back_pw(vxc(1))
716 CALL xc_pw_pool%give_back_pw(vxc(2))
717 DEALLOCATE (vxc)
718
719 END IF
720
721 END DO
722
723 CALL auxbas_pw_pool%give_back_pw(orb_rho_r)
724 CALL auxbas_pw_pool%give_back_pw(tmp_r)
725 CALL auxbas_pw_pool%give_back_pw(orb_rho_g)
726 CALL auxbas_pw_pool%give_back_pw(tmp_g)
727 CALL auxbas_pw_pool%give_back_pw(work_v_gspace)
728 CALL auxbas_pw_pool%give_back_pw(work_v_rspace)
729
730 CALL dbcsr_deallocate_matrix(orb_density_matrix)
731 CALL dbcsr_deallocate_matrix(orb_h)
732 CALL cp_fm_release(matrix_v)
733 CALL cp_fm_release(matrix_hv)
734 CALL cp_fm_release(mo_derivs_local)
735 DEALLOCATE (rho_r)
736 DEALLOCATE (rho_g)
737
738 CALL dbcsr_deallocate_matrix_set(tmp_dbcsr) !fm->dbcsr
739
740 CALL timestop(handle)
741
742 END SUBROUTINE sic_explicit_orbitals
743
744! **************************************************************************************************
745!> \brief do sic calculations on the spin density
746!> \param v_sic_rspace ...
747!> \param energy ...
748!> \param qs_env ...
749!> \param dft_control ...
750!> \param rho ...
751!> \param poisson_env ...
752!> \param just_energy ...
753!> \param calculate_forces ...
754!> \param auxbas_pw_pool ...
755! **************************************************************************************************
756 SUBROUTINE calc_v_sic_rspace(v_sic_rspace, energy, &
757 qs_env, dft_control, rho, poisson_env, just_energy, &
758 calculate_forces, auxbas_pw_pool)
759
760 TYPE(pw_r3d_rs_type), POINTER :: v_sic_rspace
761 TYPE(qs_energy_type), POINTER :: energy
762 TYPE(qs_environment_type), POINTER :: qs_env
763 TYPE(dft_control_type), POINTER :: dft_control
764 TYPE(qs_rho_type), POINTER :: rho
765 TYPE(pw_poisson_type), POINTER :: poisson_env
766 LOGICAL, INTENT(IN) :: just_energy, calculate_forces
767 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
768
769 INTEGER :: i, nelec, nelec_a, nelec_b, nforce
770 REAL(kind=dp) :: ener, full_scaling, scaling
771 REAL(kind=dp), ALLOCATABLE, DIMENSION(:, :) :: store_forces
772 TYPE(mo_set_type), DIMENSION(:), POINTER :: mo_array
773 TYPE(pw_c1d_gs_type) :: work_rho, work_v
774 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g
775 TYPE(qs_force_type), DIMENSION(:), POINTER :: force
776
777 NULLIFY (mo_array, rho_g)
778
779 IF (dft_control%sic_method_id == sic_none) RETURN
780 IF (dft_control%sic_method_id == sic_eo) RETURN
781
782 IF (dft_control%qs_control%gapw) &
783 cpabort("sic and GAPW not yet compatible")
784
785 ! OK, right now we like two spins to do sic, could be relaxed for AD
786 cpassert(dft_control%nspins == 2)
787
788 CALL auxbas_pw_pool%create_pw(work_rho)
789 CALL auxbas_pw_pool%create_pw(work_v)
790
791 CALL qs_rho_get(rho, rho_g=rho_g)
792
793 ! Hartree sic corrections
794 SELECT CASE (dft_control%sic_method_id)
795 CASE (sic_mauri_us, sic_mauri_spz)
796 CALL pw_copy(rho_g(1), work_rho)
797 CALL pw_axpy(rho_g(2), work_rho, alpha=-1._dp)
798 CALL pw_poisson_solve(poisson_env, work_rho, ener, work_v)
799 CASE (sic_ad)
800 ! find out how many elecs we have
801 CALL get_qs_env(qs_env, mos=mo_array)
802 CALL get_mo_set(mo_set=mo_array(1), nelectron=nelec_a)
803 CALL get_mo_set(mo_set=mo_array(2), nelectron=nelec_b)
804 nelec = nelec_a + nelec_b
805 CALL pw_copy(rho_g(1), work_rho)
806 CALL pw_axpy(rho_g(2), work_rho)
807 scaling = 1.0_dp/real(nelec, kind=dp)
808 CALL pw_scale(work_rho, scaling)
809 CALL pw_poisson_solve(poisson_env, work_rho, ener, work_v)
810 CASE DEFAULT
811 cpabort("Unknown sic method id")
812 END SELECT
813
814 ! Correct for DDAP charges (if any)
815 ! storing whatever force might be there from previous decoupling
816 IF (calculate_forces) THEN
817 CALL get_qs_env(qs_env=qs_env, force=force)
818 nforce = 0
819 DO i = 1, SIZE(force)
820 nforce = nforce + SIZE(force(i)%ch_pulay, 2)
821 END DO
822 ALLOCATE (store_forces(3, nforce))
823 nforce = 0
824 DO i = 1, SIZE(force)
825 store_forces(1:3, nforce + 1:nforce + SIZE(force(i)%ch_pulay, 2)) = force(i)%ch_pulay(:, :)
826 force(i)%ch_pulay(:, :) = 0.0_dp
827 nforce = nforce + SIZE(force(i)%ch_pulay, 2)
828 END DO
829 END IF
830
831 CALL cp_ddapc_apply_cd(qs_env, &
832 work_rho, &
833 ener, &
834 v_hartree_gspace=work_v, &
835 calculate_forces=calculate_forces, &
836 itype_of_density="SPIN")
837
838 SELECT CASE (dft_control%sic_method_id)
839 CASE (sic_mauri_us, sic_mauri_spz)
840 full_scaling = -dft_control%sic_scaling_a
841 CASE (sic_ad)
842 full_scaling = -dft_control%sic_scaling_a*nelec
843 CASE DEFAULT
844 cpabort("Unknown sic method id")
845 END SELECT
846 energy%hartree = energy%hartree + full_scaling*ener
847
848 ! add scaled forces, restoring the old
849 IF (calculate_forces) THEN
850 nforce = 0
851 DO i = 1, SIZE(force)
852 force(i)%ch_pulay(:, :) = force(i)%ch_pulay(:, :)*full_scaling + &
853 store_forces(1:3, nforce + 1:nforce + SIZE(force(i)%ch_pulay, 2))
854 nforce = nforce + SIZE(force(i)%ch_pulay, 2)
855 END DO
856 END IF
857
858 IF (.NOT. just_energy) THEN
859 ALLOCATE (v_sic_rspace)
860 CALL auxbas_pw_pool%create_pw(v_sic_rspace)
861 CALL pw_transfer(work_v, v_sic_rspace)
862 ! also take into account the scaling (in addition to the volume element)
863 CALL pw_scale(v_sic_rspace, &
864 dft_control%sic_scaling_a*v_sic_rspace%pw_grid%dvol)
865 END IF
866
867 CALL auxbas_pw_pool%give_back_pw(work_rho)
868 CALL auxbas_pw_pool%give_back_pw(work_v)
869
870 END SUBROUTINE calc_v_sic_rspace
871
872! **************************************************************************************************
873!> \brief ...
874!> \param qs_env ...
875!> \param rho ...
876! **************************************************************************************************
877 SUBROUTINE print_densities(qs_env, rho)
878 TYPE(qs_environment_type), POINTER :: qs_env
879 TYPE(qs_rho_type), POINTER :: rho
880
881 INTEGER :: img, ispin, n_electrons, output_unit
882 REAL(dp) :: tot1_h, tot1_s, tot_rho_r, trace, &
883 trace_tmp
884 REAL(kind=dp), DIMENSION(:), POINTER :: tot_rho_r_arr
885 TYPE(cell_type), POINTER :: cell
886 TYPE(cp_logger_type), POINTER :: logger
887 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_s, rho_ao
888 TYPE(dft_control_type), POINTER :: dft_control
889 TYPE(qs_charges_type), POINTER :: qs_charges
890 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
891 TYPE(section_vals_type), POINTER :: input, scf_section
892
893 NULLIFY (qs_charges, qs_kind_set, cell, input, logger, scf_section, matrix_s, &
894 dft_control, tot_rho_r_arr, rho_ao)
895
896 logger => cp_get_default_logger()
897
898 CALL get_qs_env(qs_env, &
899 qs_kind_set=qs_kind_set, &
900 cell=cell, qs_charges=qs_charges, &
901 input=input, &
902 matrix_s_kp=matrix_s, &
903 dft_control=dft_control)
904
905 CALL get_qs_kind_set(qs_kind_set, nelectron=n_electrons)
906
907 scf_section => section_vals_get_subs_vals(input, "DFT%SCF")
908 output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%TOTAL_DENSITIES", &
909 extension=".scfLog")
910
911 CALL qs_rho_get(rho, tot_rho_r=tot_rho_r_arr, rho_ao_kp=rho_ao)
912 n_electrons = n_electrons - dft_control%charge
913 tot_rho_r = accurate_sum(tot_rho_r_arr)
914
915 trace = 0
916 IF (btest(cp_print_key_should_output(logger%iter_info, scf_section, "PRINT%TOTAL_DENSITIES"), cp_p_file)) THEN
917 DO ispin = 1, dft_control%nspins
918 DO img = 1, dft_control%nimages
919 CALL dbcsr_dot(rho_ao(ispin, img)%matrix, matrix_s(1, img)%matrix, trace_tmp)
920 trace = trace + trace_tmp
921 END DO
922 END DO
923 END IF
924
925 IF (output_unit > 0) THEN
926 WRITE (unit=output_unit, fmt="(/,T3,A,T41,F20.10)") "Trace(PS):", trace
927 WRITE (unit=output_unit, fmt="((T3,A,T41,2F20.10))") &
928 "Electronic density on regular grids: ", &
929 tot_rho_r, &
930 tot_rho_r + &
931 REAL(n_electrons, dp), &
932 "Core density on regular grids:", &
933 qs_charges%total_rho_core_rspace, &
934 qs_charges%total_rho_core_rspace + &
935 qs_charges%total_rho1_hard_nuc - &
936 REAL(n_electrons + dft_control%charge, dp)
937 END IF
938 IF (dft_control%qs_control%gapw) THEN
939 tot1_h = qs_charges%total_rho1_hard(1)
940 tot1_s = qs_charges%total_rho1_soft(1)
941 DO ispin = 2, dft_control%nspins
942 tot1_h = tot1_h + qs_charges%total_rho1_hard(ispin)
943 tot1_s = tot1_s + qs_charges%total_rho1_soft(ispin)
944 END DO
945 IF (output_unit > 0) THEN
946 WRITE (unit=output_unit, fmt="((T3,A,T41,2F20.10))") &
947 "Hard and soft densities (Lebedev):", &
948 tot1_h, tot1_s
949 WRITE (unit=output_unit, fmt="(T3,A,T41,F20.10)") &
950 "Total Rho_soft + Rho1_hard - Rho1_soft (r-space): ", &
951 tot_rho_r + tot1_h - tot1_s, &
952 "Total charge density (r-space): ", &
953 tot_rho_r + tot1_h - tot1_s &
954 + qs_charges%total_rho_core_rspace &
955 + qs_charges%total_rho1_hard_nuc
956 IF (qs_charges%total_rho1_hard_nuc /= 0.0_dp) THEN
957 WRITE (unit=output_unit, fmt="(T3,A,T41,F20.10)") &
958 "Total CNEO nuc. char. den. (Lebedev): ", &
959 qs_charges%total_rho1_hard_nuc, &
960 "Total CNEO soft char. den. (Lebedev): ", &
961 qs_charges%total_rho1_soft_nuc_lebedev, &
962 "Total CNEO soft char. den. (r-space): ", &
963 qs_charges%total_rho1_soft_nuc_rspace, &
964 "Total soft Rho_e+n+0 (g-space):", &
965 qs_charges%total_rho_gspace
966 ELSE
967 WRITE (unit=output_unit, fmt="(T3,A,T41,F20.10)") &
968 "Total Rho_soft + Rho0_soft (g-space):", &
969 qs_charges%total_rho_gspace
970 END IF
971 END IF
972 qs_charges%background = tot_rho_r + tot1_h - tot1_s + &
973 qs_charges%total_rho_core_rspace + &
974 qs_charges%total_rho1_hard_nuc
975 ! only add total_rho1_hard_nuc for gapw as cneo requires gapw
976 ELSE IF (dft_control%qs_control%gapw_xc) THEN
977 tot1_h = qs_charges%total_rho1_hard(1)
978 tot1_s = qs_charges%total_rho1_soft(1)
979 DO ispin = 2, dft_control%nspins
980 tot1_h = tot1_h + qs_charges%total_rho1_hard(ispin)
981 tot1_s = tot1_s + qs_charges%total_rho1_soft(ispin)
982 END DO
983 IF (output_unit > 0) THEN
984 WRITE (unit=output_unit, fmt="(/,(T3,A,T41,2F20.10))") &
985 "Hard and soft densities (Lebedev):", &
986 tot1_h, tot1_s
987 WRITE (unit=output_unit, fmt="(T3,A,T41,F20.10)") &
988 "Total Rho_soft + Rho1_hard - Rho1_soft (r-space): ", &
989 accurate_sum(tot_rho_r_arr) + tot1_h - tot1_s
990 END IF
991 qs_charges%background = tot_rho_r + &
992 qs_charges%total_rho_core_rspace
993 ELSE
994 IF (output_unit > 0) THEN
995 WRITE (unit=output_unit, fmt="(T3,A,T41,F20.10)") &
996 "Total charge density on r-space grids: ", &
997 tot_rho_r + &
998 qs_charges%total_rho_core_rspace, &
999 "Total charge density g-space grids: ", &
1000 qs_charges%total_rho_gspace
1001 END IF
1002 qs_charges%background = tot_rho_r + &
1003 qs_charges%total_rho_core_rspace
1004 END IF
1005 IF (output_unit > 0) WRITE (unit=output_unit, fmt="()")
1006 qs_charges%background = qs_charges%background/cell%deth
1007
1008 CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
1009 "PRINT%TOTAL_DENSITIES")
1010
1011 END SUBROUTINE print_densities
1012
1013! **************************************************************************************************
1014!> \brief Print detailed energies
1015!>
1016!> \param qs_env ...
1017!> \param dft_control ...
1018!> \param input ...
1019!> \param energy ...
1020!> \param mulliken_order_p ...
1021!> \par History
1022!> refactoring 04.03.2011 [MI]
1023!> \author
1024! **************************************************************************************************
1025 SUBROUTINE print_detailed_energy(qs_env, dft_control, input, energy, mulliken_order_p)
1026
1027 TYPE(qs_environment_type), POINTER :: qs_env
1028 TYPE(dft_control_type), POINTER :: dft_control
1029 TYPE(section_vals_type), POINTER :: input
1030 TYPE(qs_energy_type), POINTER :: energy
1031 REAL(kind=dp), INTENT(IN) :: mulliken_order_p
1032
1033 INTEGER :: bc, n, output_unit, psolver
1034 REAL(kind=dp) :: ddapc_order_p, implicit_ps_ehartree, &
1035 s2_order_p
1036 TYPE(cp_logger_type), POINTER :: logger
1037 TYPE(pw_env_type), POINTER :: pw_env
1038
1039 logger => cp_get_default_logger()
1040
1041 NULLIFY (pw_env)
1042 CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
1043 psolver = pw_env%poisson_env%parameters%solver
1044
1045 output_unit = cp_print_key_unit_nr(logger, input, "DFT%SCF%PRINT%DETAILED_ENERGY", &
1046 extension=".scfLog")
1047 IF (output_unit > 0) THEN
1048 IF (dft_control%do_admm) THEN
1049 WRITE (unit=output_unit, fmt="((T3,A,T60,F20.10))") &
1050 "Wfn fit exchange-correlation energy: ", energy%exc_aux_fit
1051 IF (dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc) THEN
1052 WRITE (unit=output_unit, fmt="((T3,A,T60,F20.10))") &
1053 "Wfn fit soft/hard atomic rho1 Exc contribution: ", energy%exc1_aux_fit
1054 END IF
1055 END IF
1056 IF (dft_control%do_admm) THEN
1057 IF (psolver .EQ. pw_poisson_implicit) THEN
1058 implicit_ps_ehartree = pw_env%poisson_env%implicit_env%ehartree
1059 bc = pw_env%poisson_env%parameters%ps_implicit_params%boundary_condition
1060 SELECT CASE (bc)
1061 CASE (mixed_periodic_bc, mixed_bc)
1062 WRITE (unit=output_unit, fmt="(/,(T3,A,T61,F20.10))") &
1063 "Core Hamiltonian energy: ", energy%core, &
1064 "Hartree energy: ", implicit_ps_ehartree, &
1065 "Electric enthalpy: ", energy%hartree, &
1066 "Exchange-correlation energy: ", energy%exc + energy%exc_aux_fit
1067 CASE (periodic_bc, neumann_bc)
1068 WRITE (unit=output_unit, fmt="(/,(T3,A,T61,F20.10))") &
1069 "Core Hamiltonian energy: ", energy%core, &
1070 "Hartree energy: ", energy%hartree, &
1071 "Exchange-correlation energy: ", energy%exc + energy%exc_aux_fit
1072 END SELECT
1073 ELSE
1074 WRITE (unit=output_unit, fmt="(/,(T3,A,T61,F20.10))") &
1075 "Core Hamiltonian energy: ", energy%core, &
1076 "Hartree energy: ", energy%hartree, &
1077 "Exchange-correlation energy: ", energy%exc + energy%exc_aux_fit
1078 END IF
1079 ELSE
1080!ZMP to print some variables at each step
1081 IF (dft_control%apply_external_density) THEN
1082 WRITE (unit=output_unit, fmt="(/,(T3,A,T61,F20.10))") &
1083 "DOING ZMP CALCULATION FROM EXTERNAL DENSITY "
1084 WRITE (unit=output_unit, fmt="(/,(T3,A,T61,F20.10))") &
1085 "Core Hamiltonian energy: ", energy%core, &
1086 "Hartree energy: ", energy%hartree
1087 ELSE IF (dft_control%apply_external_vxc) THEN
1088 WRITE (unit=output_unit, fmt="(/,(T3,A,T61,F20.10))") &
1089 "DOING ZMP READING EXTERNAL VXC "
1090 WRITE (unit=output_unit, fmt="(/,(T3,A,T61,F20.10))") &
1091 "Core Hamiltonian energy: ", energy%core, &
1092 "Hartree energy: ", energy%hartree
1093 ELSE
1094 IF (psolver .EQ. pw_poisson_implicit) THEN
1095 implicit_ps_ehartree = pw_env%poisson_env%implicit_env%ehartree
1096 bc = pw_env%poisson_env%parameters%ps_implicit_params%boundary_condition
1097 SELECT CASE (bc)
1098 CASE (mixed_periodic_bc, mixed_bc)
1099 WRITE (unit=output_unit, fmt="(/,(T3,A,T61,F20.10))") &
1100 "Core Hamiltonian energy: ", energy%core, &
1101 "Hartree energy: ", implicit_ps_ehartree, &
1102 "Electric enthalpy: ", energy%hartree, &
1103 "Exchange-correlation energy: ", energy%exc
1104 CASE (periodic_bc, neumann_bc)
1105 WRITE (unit=output_unit, fmt="(/,(T3,A,T61,F20.10))") &
1106 "Core Hamiltonian energy: ", energy%core, &
1107 "Hartree energy: ", energy%hartree, &
1108 "Exchange-correlation energy: ", energy%exc
1109 END SELECT
1110 ELSE
1111 WRITE (unit=output_unit, fmt="(/,(T3,A,T61,F20.10))") &
1112 "Core Hamiltonian energy: ", energy%core, &
1113 "Hartree energy: ", energy%hartree, &
1114 "Exchange-correlation energy: ", energy%exc
1115 END IF
1116 END IF
1117 END IF
1118
1119 IF (dft_control%apply_external_density) THEN
1120 WRITE (unit=output_unit, fmt="(/,(T3,A,T61,F20.10))") &
1121 "Integral of the (density * v_xc): ", energy%exc
1122 END IF
1123
1124 IF (energy%e_hartree /= 0.0_dp) &
1125 WRITE (unit=output_unit, fmt="(T3,A,T61,F20.10)") &
1126 "Coulomb (electron-electron) energy: ", energy%e_hartree
1127 IF (energy%dispersion /= 0.0_dp) &
1128 WRITE (unit=output_unit, fmt="(T3,A,T61,F20.10)") &
1129 "Dispersion energy: ", energy%dispersion
1130 IF (energy%efield /= 0.0_dp) &
1131 WRITE (unit=output_unit, fmt="(T3,A,T61,F20.10)") &
1132 "Electric field interaction energy: ", energy%efield
1133 IF (energy%gcp /= 0.0_dp) &
1134 WRITE (unit=output_unit, fmt="(T3,A,T61,F20.10)") &
1135 "gCP energy: ", energy%gcp
1136 IF (dft_control%qs_control%gapw) THEN
1137 WRITE (unit=output_unit, fmt="(/,(T3,A,T61,F20.10))") &
1138 "GAPW| Exc from hard and soft atomic rho1: ", energy%exc1 + energy%exc1_aux_fit, &
1139 "GAPW| local Eh = 1 center integrals: ", energy%hartree_1c
1140 END IF
1141 IF (dft_control%qs_control%gapw_xc) THEN
1142 WRITE (unit=output_unit, fmt="(/,(T3,A,T61,F20.10))") &
1143 "GAPW| Exc from hard and soft atomic rho1: ", energy%exc1 + energy%exc1_aux_fit
1144 END IF
1145 IF (dft_control%dft_plus_u) THEN
1146 WRITE (unit=output_unit, fmt="(T3,A,T61,F20.10)") &
1147 "DFT+U energy:", energy%dft_plus_u
1148 END IF
1149 IF (qs_env%qmmm) THEN
1150 WRITE (unit=output_unit, fmt="(T3,A,T61,F20.10)") &
1151 "QM/MM Electrostatic energy: ", energy%qmmm_el
1152 IF (qs_env%qmmm_env_qm%image_charge) THEN
1153 WRITE (unit=output_unit, fmt="(T3,A,T61,F20.10)") &
1154 "QM/MM image charge energy: ", energy%image_charge
1155 END IF
1156 END IF
1157 IF (dft_control%qs_control%mulliken_restraint) THEN
1158 WRITE (unit=output_unit, fmt="(T3,A,T41,2F20.10)") &
1159 "Mulliken restraint (order_p,energy) : ", mulliken_order_p, energy%mulliken
1160 END IF
1161 IF (dft_control%qs_control%ddapc_restraint) THEN
1162 DO n = 1, SIZE(dft_control%qs_control%ddapc_restraint_control)
1163 ddapc_order_p = &
1164 dft_control%qs_control%ddapc_restraint_control(n)%ddapc_order_p
1165 WRITE (unit=output_unit, fmt="(T3,A,T41,2F20.10)") &
1166 "DDAPC restraint (order_p,energy) : ", ddapc_order_p, energy%ddapc_restraint(n)
1167 END DO
1168 END IF
1169 IF (dft_control%qs_control%s2_restraint) THEN
1170 s2_order_p = dft_control%qs_control%s2_restraint_control%s2_order_p
1171 WRITE (unit=output_unit, fmt="(T3,A,T41,2F20.10)") &
1172 "S2 restraint (order_p,energy) : ", s2_order_p, energy%s2_restraint
1173 END IF
1174 IF (energy%core_cneo /= 0.0_dp) THEN
1175 WRITE (unit=output_unit, fmt="(T3,A,T61,F20.10)") &
1176 "CNEO| quantum nuclear core energy: ", energy%core_cneo
1177 END IF
1178
1179 END IF ! output_unit
1180 CALL cp_print_key_finished_output(output_unit, logger, input, &
1181 "DFT%SCF%PRINT%DETAILED_ENERGY")
1182
1183 END SUBROUTINE print_detailed_energy
1184
1185! **************************************************************************************************
1186!> \brief compute matrix_vxc, defined via the potential created by qs_vxc_create
1187!> ignores things like tau functional, gapw, sic, ...
1188!> so only OK for GGA & GPW right now
1189!> \param qs_env ...
1190!> \param v_rspace ...
1191!> \param matrix_vxc ...
1192!> \par History
1193!> created 23.10.2012 [Joost VandeVondele]
1194!> \author
1195! **************************************************************************************************
1196 SUBROUTINE compute_matrix_vxc(qs_env, v_rspace, matrix_vxc)
1197 TYPE(qs_environment_type), POINTER :: qs_env
1198 TYPE(pw_r3d_rs_type), DIMENSION(:), INTENT(IN) :: v_rspace
1199 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_vxc
1200
1201 CHARACTER(LEN=*), PARAMETER :: routinen = 'compute_matrix_vxc'
1202
1203 INTEGER :: handle, ispin
1204 LOGICAL :: gapw
1205 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks
1206 TYPE(dft_control_type), POINTER :: dft_control
1207
1208 CALL timeset(routinen, handle)
1209
1210 ! create the matrix using matrix_ks as a template
1211 IF (ASSOCIATED(matrix_vxc)) THEN
1212 CALL dbcsr_deallocate_matrix_set(matrix_vxc)
1213 END IF
1214 CALL get_qs_env(qs_env, matrix_ks=matrix_ks)
1215 ALLOCATE (matrix_vxc(SIZE(matrix_ks)))
1216 DO ispin = 1, SIZE(matrix_ks)
1217 NULLIFY (matrix_vxc(ispin)%matrix)
1218 CALL dbcsr_init_p(matrix_vxc(ispin)%matrix)
1219 CALL dbcsr_copy(matrix_vxc(ispin)%matrix, matrix_ks(ispin)%matrix, &
1220 name="Matrix VXC of spin "//cp_to_string(ispin))
1221 CALL dbcsr_set(matrix_vxc(ispin)%matrix, 0.0_dp)
1222 END DO
1223
1224 ! and integrate
1225 CALL get_qs_env(qs_env, dft_control=dft_control)
1226 gapw = dft_control%qs_control%gapw .OR. dft_control%qs_control%gapw_xc
1227 DO ispin = 1, SIZE(matrix_ks)
1228 CALL integrate_v_rspace(v_rspace=v_rspace(ispin), &
1229 hmat=matrix_vxc(ispin), &
1230 qs_env=qs_env, &
1231 calculate_forces=.false., &
1232 gapw=gapw)
1233 ! scale by the volume element... should really become part of integrate_v_rspace
1234 CALL dbcsr_scale(matrix_vxc(ispin)%matrix, v_rspace(ispin)%pw_grid%dvol)
1235 END DO
1236
1237 CALL timestop(handle)
1238
1239 END SUBROUTINE compute_matrix_vxc
1240
1241! **************************************************************************************************
1242!> \brief Sum up all potentials defined on the grid and integrate
1243!>
1244!> \param qs_env ...
1245!> \param ks_matrix ...
1246!> \param rho ...
1247!> \param my_rho ...
1248!> \param vppl_rspace ...
1249!> \param v_rspace_new ...
1250!> \param v_rspace_new_aux_fit ...
1251!> \param v_tau_rspace ...
1252!> \param v_tau_rspace_aux_fit ...
1253!> \param v_sic_rspace ...
1254!> \param v_spin_ddapc_rest_r ...
1255!> \param v_sccs_rspace ...
1256!> \param v_rspace_embed ...
1257!> \param cdft_control ...
1258!> \param calculate_forces ...
1259!> \par History
1260!> - refactoring 04.03.2011 [MI]
1261!> - SCCS implementation (16.10.2013,MK)
1262!> \author
1263! **************************************************************************************************
1264 SUBROUTINE sum_up_and_integrate(qs_env, ks_matrix, rho, my_rho, &
1265 vppl_rspace, v_rspace_new, &
1266 v_rspace_new_aux_fit, v_tau_rspace, &
1267 v_tau_rspace_aux_fit, &
1268 v_sic_rspace, v_spin_ddapc_rest_r, &
1269 v_sccs_rspace, v_rspace_embed, cdft_control, &
1270 calculate_forces)
1271
1272 TYPE(qs_environment_type), POINTER :: qs_env
1273 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: ks_matrix
1274 TYPE(qs_rho_type), POINTER :: rho
1275 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: my_rho
1276 TYPE(pw_r3d_rs_type), POINTER :: vppl_rspace
1277 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: v_rspace_new, v_rspace_new_aux_fit, &
1278 v_tau_rspace, v_tau_rspace_aux_fit
1279 TYPE(pw_r3d_rs_type), POINTER :: v_sic_rspace, v_spin_ddapc_rest_r, &
1280 v_sccs_rspace
1281 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: v_rspace_embed
1282 TYPE(cdft_control_type), POINTER :: cdft_control
1283 LOGICAL, INTENT(in) :: calculate_forces
1284
1285 CHARACTER(LEN=*), PARAMETER :: routinen = 'sum_up_and_integrate'
1286
1287 CHARACTER(LEN=default_string_length) :: basis_type
1288 INTEGER :: handle, igroup, ikind, img, ispin, &
1289 nkind, nspins
1290 INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
1291 LOGICAL :: do_ppl, gapw, gapw_xc, lrigpw, rigpw
1292 REAL(kind=dp) :: csign, dvol, fadm
1293 TYPE(admm_type), POINTER :: admm_env
1294 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
1295 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ksmat, rho_ao, rho_ao_nokp, smat
1296 TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks_aux_fit, &
1297 matrix_ks_aux_fit_dft, rho_ao_aux, &
1298 rho_ao_kp
1299 TYPE(dft_control_type), POINTER :: dft_control
1300 TYPE(kpoint_type), POINTER :: kpoints
1301 TYPE(lri_density_type), POINTER :: lri_density
1302 TYPE(lri_environment_type), POINTER :: lri_env
1303 TYPE(lri_kind_type), DIMENSION(:), POINTER :: lri_v_int
1304 TYPE(mp_para_env_type), POINTER :: para_env
1305 TYPE(pw_env_type), POINTER :: pw_env
1306 TYPE(pw_poisson_type), POINTER :: poisson_env
1307 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1308 TYPE(pw_r3d_rs_type), POINTER :: v_rspace, vee
1309 TYPE(qs_ks_env_type), POINTER :: ks_env
1310 TYPE(qs_rho_type), POINTER :: rho_aux_fit
1311 TYPE(task_list_type), POINTER :: task_list
1312
1313 CALL timeset(routinen, handle)
1314
1315 NULLIFY (auxbas_pw_pool, dft_control, pw_env, matrix_ks_aux_fit, &
1316 v_rspace, rho_aux_fit, vee, rho_ao, rho_ao_kp, rho_ao_aux, &
1317 ksmat, matrix_ks_aux_fit_dft, lri_env, lri_density, atomic_kind_set, &
1318 rho_ao_nokp, ks_env, admm_env, task_list)
1319
1320 CALL get_qs_env(qs_env, &
1321 dft_control=dft_control, &
1322 pw_env=pw_env, &
1323 v_hartree_rspace=v_rspace, &
1324 vee=vee)
1325
1326 CALL qs_rho_get(rho, rho_ao_kp=rho_ao_kp)
1327 CALL pw_env_get(pw_env, poisson_env=poisson_env, auxbas_pw_pool=auxbas_pw_pool)
1328 gapw = dft_control%qs_control%gapw
1329 gapw_xc = dft_control%qs_control%gapw_xc
1330 do_ppl = dft_control%qs_control%do_ppl_method == do_ppl_grid
1331
1332 rigpw = dft_control%qs_control%rigpw
1333 lrigpw = dft_control%qs_control%lrigpw
1334 IF (lrigpw .OR. rigpw) THEN
1335 CALL get_qs_env(qs_env, &
1336 lri_env=lri_env, &
1337 lri_density=lri_density, &
1338 atomic_kind_set=atomic_kind_set)
1339 END IF
1340
1341 nspins = dft_control%nspins
1342
1343 ! sum up potentials and integrate
1344 IF (ASSOCIATED(v_rspace_new)) THEN
1345 DO ispin = 1, nspins
1346 IF (gapw_xc) THEN
1347 ! SIC not implemented (or at least not tested)
1348 cpassert(dft_control%sic_method_id == sic_none)
1349 !Only the xc potential, because it has to be integrated with the soft basis
1350 CALL pw_scale(v_rspace_new(ispin), v_rspace_new(ispin)%pw_grid%dvol)
1351
1352 ! add the xc part due to v_rspace soft
1353 rho_ao => rho_ao_kp(ispin, :)
1354 ksmat => ks_matrix(ispin, :)
1355 CALL integrate_v_rspace(v_rspace=v_rspace_new(ispin), &
1356 pmat_kp=rho_ao, hmat_kp=ksmat, &
1357 qs_env=qs_env, &
1358 calculate_forces=calculate_forces, &
1359 gapw=gapw_xc)
1360
1361 ! Now the Hartree potential to be integrated with the full basis
1362 CALL pw_copy(v_rspace, v_rspace_new(ispin))
1363 ELSE
1364 ! Add v_hartree + v_xc = v_rspace_new
1365 CALL pw_axpy(v_rspace, v_rspace_new(ispin), 1.0_dp, v_rspace_new(ispin)%pw_grid%dvol)
1366 END IF ! gapw_xc
1367 IF (dft_control%qs_control%ddapc_explicit_potential) THEN
1368 IF (dft_control%qs_control%ddapc_restraint_is_spin) THEN
1369 IF (ispin == 1) THEN
1370 CALL pw_axpy(v_spin_ddapc_rest_r, v_rspace_new(ispin), 1.0_dp)
1371 ELSE
1372 CALL pw_axpy(v_spin_ddapc_rest_r, v_rspace_new(ispin), -1.0_dp)
1373 END IF
1374 ELSE
1375 CALL pw_axpy(v_spin_ddapc_rest_r, v_rspace_new(ispin), 1.0_dp)
1376 END IF
1377 END IF
1378 ! CDFT constraint contribution
1379 IF (dft_control%qs_control%cdft) THEN
1380 DO igroup = 1, SIZE(cdft_control%group)
1381 SELECT CASE (cdft_control%group(igroup)%constraint_type)
1382 CASE (cdft_charge_constraint)
1383 csign = 1.0_dp
1384 CASE (cdft_magnetization_constraint)
1385 IF (ispin == 1) THEN
1386 csign = 1.0_dp
1387 ELSE
1388 csign = -1.0_dp
1389 END IF
1390 CASE (cdft_alpha_constraint)
1391 csign = 1.0_dp
1392 IF (ispin == 2) cycle
1393 CASE (cdft_beta_constraint)
1394 csign = 1.0_dp
1395 IF (ispin == 1) cycle
1396 CASE DEFAULT
1397 cpabort("Unknown constraint type.")
1398 END SELECT
1399 CALL pw_axpy(cdft_control%group(igroup)%weight, v_rspace_new(ispin), &
1400 csign*cdft_control%strength(igroup))
1401 END DO
1402 END IF
1403 ! functional derivative of the Hartree energy wrt the density in the presence of dielectric
1404 ! (vhartree + v_eps); v_eps is nonzero only if the dielectric constant is defind as a function
1405 ! of the charge density
1406 IF (poisson_env%parameters%solver .EQ. pw_poisson_implicit) THEN
1407 dvol = poisson_env%implicit_env%v_eps%pw_grid%dvol
1408 CALL pw_axpy(poisson_env%implicit_env%v_eps, v_rspace_new(ispin), dvol)
1409 END IF
1410 ! Add SCCS contribution
1411 IF (dft_control%do_sccs) THEN
1412 CALL pw_axpy(v_sccs_rspace, v_rspace_new(ispin))
1413 END IF
1414 ! External electrostatic potential
1415 IF (dft_control%apply_external_potential) THEN
1416 CALL qmmm_modify_hartree_pot(v_hartree=v_rspace_new(ispin), &
1417 v_qmmm=vee, scale=-1.0_dp)
1418 END IF
1419 IF (do_ppl) THEN
1420 cpassert(.NOT. gapw)
1421 CALL pw_axpy(vppl_rspace, v_rspace_new(ispin), vppl_rspace%pw_grid%dvol)
1422 END IF
1423 ! the electrostatic sic contribution
1424 SELECT CASE (dft_control%sic_method_id)
1425 CASE (sic_none)
1426 !
1427 CASE (sic_mauri_us, sic_mauri_spz)
1428 IF (ispin == 1) THEN
1429 CALL pw_axpy(v_sic_rspace, v_rspace_new(ispin), -1.0_dp)
1430 ELSE
1431 CALL pw_axpy(v_sic_rspace, v_rspace_new(ispin), 1.0_dp)
1432 END IF
1433 CASE (sic_ad)
1434 CALL pw_axpy(v_sic_rspace, v_rspace_new(ispin), -1.0_dp)
1435 CASE (sic_eo)
1436 ! NOTHING TO BE DONE
1437 END SELECT
1438 ! DFT embedding
1439 IF (dft_control%apply_embed_pot) THEN
1440 CALL pw_axpy(v_rspace_embed(ispin), v_rspace_new(ispin), v_rspace_embed(ispin)%pw_grid%dvol)
1441 CALL auxbas_pw_pool%give_back_pw(v_rspace_embed(ispin))
1442 END IF
1443 IF (lrigpw) THEN
1444 lri_v_int => lri_density%lri_coefs(ispin)%lri_kinds
1445 CALL get_qs_env(qs_env, nkind=nkind, para_env=para_env)
1446 DO ikind = 1, nkind
1447 lri_v_int(ikind)%v_int = 0.0_dp
1448 END DO
1449 CALL integrate_v_rspace_one_center(v_rspace_new(ispin), qs_env, &
1450 lri_v_int, calculate_forces, "LRI_AUX")
1451 DO ikind = 1, nkind
1452 CALL para_env%sum(lri_v_int(ikind)%v_int)
1453 END DO
1454 IF (lri_env%exact_1c_terms) THEN
1455 rho_ao => my_rho(ispin, :)
1456 ksmat => ks_matrix(ispin, :)
1457 CALL integrate_v_rspace_diagonal(v_rspace_new(ispin), ksmat(1)%matrix, &
1458 rho_ao(1)%matrix, qs_env, &
1459 calculate_forces, "ORB")
1460 END IF
1461 IF (lri_env%ppl_ri) THEN
1462 CALL v_int_ppl_update(qs_env, lri_v_int, calculate_forces)
1463 END IF
1464 ELSEIF (rigpw) THEN
1465 lri_v_int => lri_density%lri_coefs(ispin)%lri_kinds
1466 CALL get_qs_env(qs_env, nkind=nkind, para_env=para_env)
1467 DO ikind = 1, nkind
1468 lri_v_int(ikind)%v_int = 0.0_dp
1469 END DO
1470 CALL integrate_v_rspace_one_center(v_rspace_new(ispin), qs_env, &
1471 lri_v_int, calculate_forces, "RI_HXC")
1472 DO ikind = 1, nkind
1473 CALL para_env%sum(lri_v_int(ikind)%v_int)
1474 END DO
1475 ELSE
1476 rho_ao => my_rho(ispin, :)
1477 ksmat => ks_matrix(ispin, :)
1478 CALL integrate_v_rspace(v_rspace=v_rspace_new(ispin), &
1479 pmat_kp=rho_ao, hmat_kp=ksmat, &
1480 qs_env=qs_env, &
1481 calculate_forces=calculate_forces, &
1482 gapw=gapw)
1483 END IF
1484 CALL auxbas_pw_pool%give_back_pw(v_rspace_new(ispin))
1485 END DO ! ispin
1486
1487 SELECT CASE (dft_control%sic_method_id)
1488 CASE (sic_none)
1489 CASE (sic_mauri_us, sic_mauri_spz, sic_ad)
1490 CALL auxbas_pw_pool%give_back_pw(v_sic_rspace)
1491 DEALLOCATE (v_sic_rspace)
1492 END SELECT
1493 DEALLOCATE (v_rspace_new)
1494
1495 ELSE
1496 ! not implemented (or at least not tested)
1497 cpassert(dft_control%sic_method_id == sic_none)
1498 cpassert(.NOT. dft_control%qs_control%ddapc_restraint_is_spin)
1499 DO ispin = 1, nspins
1500 ! extra contribution attributed to the dependency of the dielectric constant to the charge density
1501 IF (poisson_env%parameters%solver .EQ. pw_poisson_implicit) THEN
1502 dvol = poisson_env%implicit_env%v_eps%pw_grid%dvol
1503 CALL pw_axpy(poisson_env%implicit_env%v_eps, v_rspace, dvol)
1504 END IF
1505 ! Add SCCS contribution
1506 IF (dft_control%do_sccs) THEN
1507 CALL pw_axpy(v_sccs_rspace, v_rspace)
1508 END IF
1509 ! DFT embedding
1510 IF (dft_control%apply_embed_pot) THEN
1511 CALL pw_axpy(v_rspace_embed(ispin), v_rspace, v_rspace_embed(ispin)%pw_grid%dvol)
1512 CALL auxbas_pw_pool%give_back_pw(v_rspace_embed(ispin))
1513 END IF
1514 IF (lrigpw) THEN
1515 lri_v_int => lri_density%lri_coefs(ispin)%lri_kinds
1516 CALL get_qs_env(qs_env, nkind=nkind, para_env=para_env)
1517 DO ikind = 1, nkind
1518 lri_v_int(ikind)%v_int = 0.0_dp
1519 END DO
1520 CALL integrate_v_rspace_one_center(v_rspace, qs_env, &
1521 lri_v_int, calculate_forces, "LRI_AUX")
1522 DO ikind = 1, nkind
1523 CALL para_env%sum(lri_v_int(ikind)%v_int)
1524 END DO
1525 IF (lri_env%exact_1c_terms) THEN
1526 rho_ao => my_rho(ispin, :)
1527 ksmat => ks_matrix(ispin, :)
1528 CALL integrate_v_rspace_diagonal(v_rspace, ksmat(1)%matrix, &
1529 rho_ao(1)%matrix, qs_env, &
1530 calculate_forces, "ORB")
1531 END IF
1532 IF (lri_env%ppl_ri) THEN
1533 CALL v_int_ppl_update(qs_env, lri_v_int, calculate_forces)
1534 END IF
1535 ELSEIF (rigpw) THEN
1536 lri_v_int => lri_density%lri_coefs(ispin)%lri_kinds
1537 CALL get_qs_env(qs_env, nkind=nkind, para_env=para_env)
1538 DO ikind = 1, nkind
1539 lri_v_int(ikind)%v_int = 0.0_dp
1540 END DO
1541 CALL integrate_v_rspace_one_center(v_rspace, qs_env, &
1542 lri_v_int, calculate_forces, "RI_HXC")
1543 DO ikind = 1, nkind
1544 CALL para_env%sum(lri_v_int(ikind)%v_int)
1545 END DO
1546 ELSE
1547 rho_ao => my_rho(ispin, :)
1548 ksmat => ks_matrix(ispin, :)
1549 CALL integrate_v_rspace(v_rspace=v_rspace, &
1550 pmat_kp=rho_ao, &
1551 hmat_kp=ksmat, &
1552 qs_env=qs_env, &
1553 calculate_forces=calculate_forces, &
1554 gapw=gapw)
1555 END IF
1556 END DO
1557 END IF ! ASSOCIATED(v_rspace_new)
1558
1559 ! **** LRIGPW: KS matrix from integrated potential
1560 IF (lrigpw) THEN
1561 CALL get_qs_env(qs_env, ks_env=ks_env)
1562 CALL get_ks_env(ks_env=ks_env, kpoints=kpoints)
1563 CALL get_kpoint_info(kpoint=kpoints, cell_to_index=cell_to_index)
1564 DO ispin = 1, nspins
1565 ksmat => ks_matrix(ispin, :)
1566 CALL calculate_lri_ks_matrix(lri_env, lri_v_int, ksmat, atomic_kind_set, &
1567 cell_to_index=cell_to_index)
1568 END DO
1569 IF (calculate_forces) THEN
1570 CALL calculate_lri_forces(lri_env, lri_density, qs_env, rho_ao_kp, atomic_kind_set)
1571 END IF
1572 ELSEIF (rigpw) THEN
1573 CALL get_qs_env(qs_env, matrix_s=smat)
1574 DO ispin = 1, nspins
1575 CALL calculate_ri_ks_matrix(lri_env, lri_v_int, ks_matrix(ispin, 1)%matrix, &
1576 smat(1)%matrix, atomic_kind_set, ispin)
1577 END DO
1578 IF (calculate_forces) THEN
1579 rho_ao_nokp => rho_ao_kp(:, 1)
1580 CALL calculate_ri_forces(lri_env, lri_density, qs_env, rho_ao_nokp, atomic_kind_set)
1581 END IF
1582 END IF
1583
1584 IF (ASSOCIATED(v_tau_rspace)) THEN
1585 IF (lrigpw .OR. rigpw) THEN
1586 cpabort("LRIGPW/RIGPW not implemented for meta-GGAs")
1587 END IF
1588 DO ispin = 1, nspins
1589 CALL pw_scale(v_tau_rspace(ispin), v_tau_rspace(ispin)%pw_grid%dvol)
1590
1591 rho_ao => rho_ao_kp(ispin, :)
1592 ksmat => ks_matrix(ispin, :)
1593 CALL integrate_v_rspace(v_rspace=v_tau_rspace(ispin), &
1594 pmat_kp=rho_ao, hmat_kp=ksmat, &
1595 qs_env=qs_env, &
1596 calculate_forces=calculate_forces, compute_tau=.true., &
1597 gapw=gapw)
1598 CALL auxbas_pw_pool%give_back_pw(v_tau_rspace(ispin))
1599 END DO
1600 DEALLOCATE (v_tau_rspace)
1601 END IF
1602
1603 ! Add contributions from ADMM if requested
1604 IF (dft_control%do_admm) THEN
1605 CALL get_qs_env(qs_env, admm_env=admm_env)
1606 CALL get_admm_env(admm_env, matrix_ks_aux_fit_kp=matrix_ks_aux_fit, rho_aux_fit=rho_aux_fit, &
1607 matrix_ks_aux_fit_dft_kp=matrix_ks_aux_fit_dft)
1608 CALL qs_rho_get(rho_aux_fit, rho_ao_kp=rho_ao_aux)
1609 IF (ASSOCIATED(v_rspace_new_aux_fit)) THEN
1610 DO ispin = 1, nspins
1611 ! Calculate the xc potential
1612 CALL pw_scale(v_rspace_new_aux_fit(ispin), v_rspace_new_aux_fit(ispin)%pw_grid%dvol)
1613
1614 ! set matrix_ks_aux_fit_dft = matrix_ks_aux_fit(k_HF)
1615 DO img = 1, dft_control%nimages
1616 CALL dbcsr_copy(matrix_ks_aux_fit_dft(ispin, img)%matrix, matrix_ks_aux_fit(ispin, img)%matrix, &
1617 name="DFT exch. part of matrix_ks_aux_fit")
1618 END DO
1619
1620 ! Add potential to ks_matrix aux_fit, skip integration if no DFT correction
1621
1622 IF (admm_env%aux_exch_func .NE. do_admm_aux_exch_func_none) THEN
1623
1624 !GPW by default. IF GAPW, then take relevant task list and basis
1625 CALL get_admm_env(admm_env, task_list_aux_fit=task_list)
1626 basis_type = "AUX_FIT"
1627 IF (admm_env%do_gapw) THEN
1628 task_list => admm_env%admm_gapw_env%task_list
1629 basis_type = "AUX_FIT_SOFT"
1630 END IF
1631 fadm = 1.0_dp
1632 ! Calculate bare scaling of force according to Merlot, 1. IF: ADMMP, 2. IF: ADMMS,
1633 IF (admm_env%do_admmp) THEN
1634 fadm = admm_env%gsi(ispin)**2
1635 ELSE IF (admm_env%do_admms) THEN
1636 fadm = (admm_env%gsi(ispin))**(2.0_dp/3.0_dp)
1637 END IF
1638
1639 rho_ao => rho_ao_aux(ispin, :)
1640 ksmat => matrix_ks_aux_fit(ispin, :)
1641
1642 CALL integrate_v_rspace(v_rspace=v_rspace_new_aux_fit(ispin), &
1643 pmat_kp=rho_ao, &
1644 hmat_kp=ksmat, &
1645 qs_env=qs_env, &
1646 calculate_forces=calculate_forces, &
1647 force_adm=fadm, &
1648 gapw=.false., & !even if actual GAPW calculation, want to use AUX_FIT_SOFT
1649 basis_type=basis_type, &
1650 task_list_external=task_list)
1651 END IF
1652
1653 ! matrix_ks_aux_fit_dft(x_DFT)=matrix_ks_aux_fit_dft(old,k_HF)-matrix_ks_aux_fit(k_HF-x_DFT)
1654 DO img = 1, dft_control%nimages
1655 CALL dbcsr_add(matrix_ks_aux_fit_dft(ispin, img)%matrix, &
1656 matrix_ks_aux_fit(ispin, img)%matrix, 1.0_dp, -1.0_dp)
1657 END DO
1658
1659 CALL auxbas_pw_pool%give_back_pw(v_rspace_new_aux_fit(ispin))
1660 END DO
1661 DEALLOCATE (v_rspace_new_aux_fit)
1662 END IF
1663 ! Clean up v_tau_rspace_aux_fit, which is actually not needed
1664 IF (ASSOCIATED(v_tau_rspace_aux_fit)) THEN
1665 DO ispin = 1, nspins
1666 CALL auxbas_pw_pool%give_back_pw(v_tau_rspace_aux_fit(ispin))
1667 END DO
1668 DEALLOCATE (v_tau_rspace_aux_fit)
1669 END IF
1670 END IF
1671
1672 IF (dft_control%apply_embed_pot) DEALLOCATE (v_rspace_embed)
1673
1674 CALL timestop(handle)
1675
1676 END SUBROUTINE sum_up_and_integrate
1677
1678!**************************************************************************
1679!> \brief Calculate the ZMP potential and energy as in Zhao, Morrison Parr
1680!> PRA 50i, 2138 (1994)
1681!> V_c^\lambda defined as int_rho-rho_0/r-r' or rho-rho_0 times a Lagrange
1682!> multiplier, plus Fermi-Amaldi potential that should give the V_xc in the
1683!> limit \lambda --> \infty
1684!>
1685!> \param qs_env ...
1686!> \param v_rspace_new ...
1687!> \param rho ...
1688!> \param exc ...
1689!> \author D. Varsano [daniele.varsano@nano.cnr.it]
1690! **************************************************************************************************
1691 SUBROUTINE calculate_zmp_potential(qs_env, v_rspace_new, rho, exc)
1692
1693 TYPE(qs_environment_type), POINTER :: qs_env
1694 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: v_rspace_new
1695 TYPE(qs_rho_type), POINTER :: rho
1696 REAL(kind=dp) :: exc
1697
1698 CHARACTER(*), PARAMETER :: routinen = 'calculate_zmp_potential'
1699
1700 INTEGER :: handle, my_val, nelectron, nspins
1701 INTEGER, DIMENSION(2) :: nelectron_spin
1702 LOGICAL :: do_zmp_read, fermi_amaldi
1703 REAL(kind=dp) :: lambda
1704 REAL(kind=dp), DIMENSION(:), POINTER :: tot_rho_ext_r
1705 TYPE(dft_control_type), POINTER :: dft_control
1706 TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_ext_g, rho_g
1707 TYPE(pw_env_type), POINTER :: pw_env
1708 TYPE(pw_poisson_type), POINTER :: poisson_env
1709 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1710 TYPE(pw_r3d_rs_type) :: v_xc_rspace
1711 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r
1712 TYPE(qs_ks_env_type), POINTER :: ks_env
1713 TYPE(section_vals_type), POINTER :: ext_den_section, input
1714
1715!, v_h_gspace, &
1716
1717 CALL timeset(routinen, handle)
1718 NULLIFY (auxbas_pw_pool)
1719 NULLIFY (pw_env)
1720 NULLIFY (poisson_env)
1721 NULLIFY (v_rspace_new)
1722 NULLIFY (dft_control)
1723 NULLIFY (rho_r, rho_g, tot_rho_ext_r, rho_ext_g)
1724 CALL get_qs_env(qs_env=qs_env, &
1725 pw_env=pw_env, &
1726 ks_env=ks_env, &
1727 rho=rho, &
1728 input=input, &
1729 nelectron_spin=nelectron_spin, &
1730 dft_control=dft_control)
1731 CALL pw_env_get(pw_env=pw_env, &
1732 auxbas_pw_pool=auxbas_pw_pool, &
1733 poisson_env=poisson_env)
1734 CALL qs_rho_get(rho, rho_r=rho_r, rho_g=rho_g)
1735 nspins = 1
1736 ALLOCATE (v_rspace_new(nspins))
1737 CALL auxbas_pw_pool%create_pw(pw=v_rspace_new(1))
1738 CALL auxbas_pw_pool%create_pw(pw=v_xc_rspace)
1739
1740 CALL pw_zero(v_rspace_new(1))
1741 do_zmp_read = dft_control%apply_external_vxc
1742 IF (do_zmp_read) THEN
1743 CALL pw_copy(qs_env%external_vxc, v_rspace_new(1))
1744 exc = accurate_dot_product(v_rspace_new(1)%array, rho_r(1)%array)* &
1745 v_rspace_new(1)%pw_grid%dvol
1746 ELSE
1747 block
1748 REAL(kind=dp) :: factor
1749 TYPE(pw_c1d_gs_type) :: rho_eff_gspace, v_xc_gspace
1750 CALL auxbas_pw_pool%create_pw(pw=rho_eff_gspace)
1751 CALL auxbas_pw_pool%create_pw(pw=v_xc_gspace)
1752 CALL pw_zero(rho_eff_gspace)
1753 CALL pw_zero(v_xc_gspace)
1754 CALL pw_zero(v_xc_rspace)
1755 factor = pw_integrate_function(rho_g(1))
1756 CALL qs_rho_get(qs_env%rho_external, &
1757 rho_g=rho_ext_g, &
1758 tot_rho_r=tot_rho_ext_r)
1759 factor = tot_rho_ext_r(1)/factor
1760
1761 CALL pw_axpy(rho_g(1), rho_eff_gspace, alpha=factor)
1762 CALL pw_axpy(rho_ext_g(1), rho_eff_gspace, alpha=-1.0_dp)
1763 ext_den_section => section_vals_get_subs_vals(input, "DFT%EXTERNAL_DENSITY")
1764 CALL section_vals_val_get(ext_den_section, "LAMBDA", r_val=lambda)
1765 CALL section_vals_val_get(ext_den_section, "ZMP_CONSTRAINT", i_val=my_val)
1766 CALL section_vals_val_get(ext_den_section, "FERMI_AMALDI", l_val=fermi_amaldi)
1767
1768 CALL pw_scale(rho_eff_gspace, a=lambda)
1769 nelectron = nelectron_spin(1)
1770 factor = -1.0_dp/nelectron
1771 CALL pw_axpy(rho_g(1), rho_eff_gspace, alpha=factor)
1772
1773 CALL pw_poisson_solve(poisson_env, rho_eff_gspace, vhartree=v_xc_gspace)
1774 CALL pw_transfer(v_xc_gspace, v_rspace_new(1))
1775 CALL pw_copy(v_rspace_new(1), v_xc_rspace)
1776
1777 exc = 0.0_dp
1778 exc = pw_integral_ab(v_rspace_new(1), rho_r(1))
1779
1780!Note that this is not the xc energy but \int(\rho*v_xc)
1781!Vxc---> v_rspace_new
1782!Exc---> energy%exc
1783 CALL auxbas_pw_pool%give_back_pw(rho_eff_gspace)
1784 CALL auxbas_pw_pool%give_back_pw(v_xc_gspace)
1785 END block
1786 END IF
1787
1788 CALL auxbas_pw_pool%give_back_pw(v_xc_rspace)
1789
1790 CALL timestop(handle)
1791
1792 END SUBROUTINE calculate_zmp_potential
1793
1794! **************************************************************************************************
1795!> \brief ...
1796!> \param qs_env ...
1797!> \param rho ...
1798!> \param v_rspace_embed ...
1799!> \param dft_control ...
1800!> \param embed_corr ...
1801!> \param just_energy ...
1802! **************************************************************************************************
1803 SUBROUTINE get_embed_potential_energy(qs_env, rho, v_rspace_embed, dft_control, embed_corr, &
1804 just_energy)
1805 TYPE(qs_environment_type), POINTER :: qs_env
1806 TYPE(qs_rho_type), POINTER :: rho
1807 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: v_rspace_embed
1808 TYPE(dft_control_type), POINTER :: dft_control
1809 REAL(kind=dp) :: embed_corr
1810 LOGICAL :: just_energy
1811
1812 CHARACTER(*), PARAMETER :: routinen = 'get_embed_potential_energy'
1813
1814 INTEGER :: handle, ispin
1815 REAL(kind=dp) :: embed_corr_local
1816 TYPE(pw_env_type), POINTER :: pw_env
1817 TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
1818 TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r
1819
1820 CALL timeset(routinen, handle)
1821
1822 NULLIFY (auxbas_pw_pool)
1823 NULLIFY (pw_env)
1824 NULLIFY (rho_r)
1825 CALL get_qs_env(qs_env=qs_env, &
1826 pw_env=pw_env, &
1827 rho=rho)
1828 CALL pw_env_get(pw_env=pw_env, &
1829 auxbas_pw_pool=auxbas_pw_pool)
1830 CALL qs_rho_get(rho, rho_r=rho_r)
1831 ALLOCATE (v_rspace_embed(dft_control%nspins))
1832
1833 embed_corr = 0.0_dp
1834
1835 DO ispin = 1, dft_control%nspins
1836 CALL auxbas_pw_pool%create_pw(pw=v_rspace_embed(ispin))
1837 CALL pw_zero(v_rspace_embed(ispin))
1838
1839 CALL pw_copy(qs_env%embed_pot, v_rspace_embed(ispin))
1840 embed_corr_local = 0.0_dp
1841
1842 ! Spin embedding potential in open-shell case
1843 IF (dft_control%nspins .EQ. 2) THEN
1844 IF (ispin .EQ. 1) CALL pw_axpy(qs_env%spin_embed_pot, v_rspace_embed(ispin), 1.0_dp)
1845 IF (ispin .EQ. 2) CALL pw_axpy(qs_env%spin_embed_pot, v_rspace_embed(ispin), -1.0_dp)
1846 END IF
1847 ! Integrate the density*potential
1848 embed_corr_local = pw_integral_ab(v_rspace_embed(ispin), rho_r(ispin))
1849
1850 embed_corr = embed_corr + embed_corr_local
1851
1852 END DO
1853
1854 ! If only energy requiested we delete the potential
1855 IF (just_energy) THEN
1856 DO ispin = 1, dft_control%nspins
1857 CALL auxbas_pw_pool%give_back_pw(v_rspace_embed(ispin))
1858 END DO
1859 DEALLOCATE (v_rspace_embed)
1860 END IF
1861
1862 CALL timestop(handle)
1863
1864 END SUBROUTINE get_embed_potential_energy
1865
1866END MODULE qs_ks_utils
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:77
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:85
cp_fm_types::cp_fm_release
Definition cp_fm_types.F:87
cp_fm_types::cp_fm_to_fm
Definition cp_fm_types.F:82
cp_log_handling::cp_to_string
Definition cp_log_handling.F:90
kahan_sum::accurate_dot_product
Definition kahan_sum.F:52
kahan_sum::accurate_sum
Definition kahan_sum.F:41
pw_methods::pw_axpy
Definition pw_methods.F:164
pw_methods::pw_copy
Definition pw_methods.F:145
pw_methods::pw_integral_ab
Definition pw_methods.F:221
pw_methods::pw_integrate_function
Definition pw_methods.F:115
pw_methods::pw_scale
Definition pw_methods.F:93
pw_methods::pw_transfer
Definition pw_methods.F:303
pw_methods::pw_zero
Definition pw_methods.F:82
pw_poisson_methods::pw_poisson_solve
Definition pw_poisson_methods.F:78
admm_types
Types and set/get functions for auxiliary density matrix methods.
Definition admm_types.F:15
admm_types::get_admm_env
subroutine, public get_admm_env(admm_env, mo_derivs_aux_fit, mos_aux_fit, sab_aux_fit, sab_aux_fit_asymm, sab_aux_fit_vs_orb, matrix_s_aux_fit, matrix_s_aux_fit_kp, matrix_s_aux_fit_vs_orb, matrix_s_aux_fit_vs_orb_kp, task_list_aux_fit, matrix_ks_aux_fit, matrix_ks_aux_fit_kp, matrix_ks_aux_fit_im, matrix_ks_aux_fit_dft, matrix_ks_aux_fit_hfx, matrix_ks_aux_fit_dft_kp, matrix_ks_aux_fit_hfx_kp, rho_aux_fit, rho_aux_fit_buffer, admm_dm)
Get routine for the ADMM env.
Definition admm_types.F:593
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
cell_types
Handles all functions related to the CELL.
Definition cell_types.F:15
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition cp_control_types.F:12
cp_dbcsr_api
Definition cp_dbcsr_api.F:8
cp_dbcsr_api::dbcsr_release_p
subroutine, public dbcsr_release_p(matrix)
...
Definition cp_dbcsr_api.F:220
cp_dbcsr_api::dbcsr_scale
subroutine, public dbcsr_scale(matrix, alpha_scalar)
...
Definition cp_dbcsr_api.F:1179
cp_dbcsr_api::dbcsr_deallocate_matrix
subroutine, public dbcsr_deallocate_matrix(matrix)
...
Definition cp_dbcsr_api.F:233
cp_dbcsr_api::dbcsr_copy
subroutine, public dbcsr_copy(matrix_b, matrix_a, name, keep_sparsity, keep_imaginary)
...
Definition cp_dbcsr_api.F:368
cp_dbcsr_api::dbcsr_multiply
subroutine, public dbcsr_multiply(transa, transb, alpha, matrix_a, matrix_b, beta, matrix_c, first_row, last_row, first_column, last_column, first_k, last_k, retain_sparsity, filter_eps, flop)
...
Definition cp_dbcsr_api.F:1087
cp_dbcsr_api::dbcsr_get_info
subroutine, public dbcsr_get_info(matrix, nblkrows_total, nblkcols_total, nfullrows_total, nfullcols_total, nblkrows_local, nblkcols_local, nfullrows_local, nfullcols_local, my_prow, my_pcol, local_rows, local_cols, proc_row_dist, proc_col_dist, row_blk_size, col_blk_size, row_blk_offset, col_blk_offset, distribution, name, matrix_type, group)
...
Definition cp_dbcsr_api.F:808
cp_dbcsr_api::dbcsr_init_p
subroutine, public dbcsr_init_p(matrix)
...
Definition cp_dbcsr_api.F:205
cp_dbcsr_api::dbcsr_set
subroutine, public dbcsr_set(matrix, alpha)
...
Definition cp_dbcsr_api.F:1195
cp_dbcsr_api::dbcsr_add
subroutine, public dbcsr_add(matrix_a, matrix_b, alpha_scalar, beta_scalar)
...
Definition cp_dbcsr_api.F:251
cp_dbcsr_contrib
Definition cp_dbcsr_contrib.F:8
cp_dbcsr_contrib::dbcsr_dot
subroutine, public dbcsr_dot(matrix_a, matrix_b, trace)
Computes the dot product of two matrices, also known as the trace of their matrix product.
Definition cp_dbcsr_contrib.F:367
cp_dbcsr_contrib::dbcsr_scale_by_vector
subroutine, public dbcsr_scale_by_vector(matrix, alpha, side)
Scales the rows/columns of given matrix.
Definition cp_dbcsr_contrib.F:486
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition cp_dbcsr_operations.F:18
cp_dbcsr_operations::cp_dbcsr_sm_fm_multiply
subroutine, public cp_dbcsr_sm_fm_multiply(matrix, fm_in, fm_out, ncol, alpha, beta)
multiply a dbcsr with a fm matrix
Definition cp_dbcsr_operations.F:552
cp_dbcsr_operations::copy_dbcsr_to_fm
subroutine, public copy_dbcsr_to_fm(matrix, fm)
Copy a DBCSR matrix to a BLACS matrix.
Definition cp_dbcsr_operations.F:214
cp_dbcsr_operations::cp_dbcsr_plus_fm_fm_t
subroutine, public cp_dbcsr_plus_fm_fm_t(sparse_matrix, matrix_v, matrix_g, ncol, alpha, keep_sparsity, symmetry_mode)
performs the multiplication sparse_matrix+dense_mat*dens_mat^T if matrix_g is not explicitly given,...
Definition cp_dbcsr_operations.F:695
cp_dbcsr_operations::copy_fm_to_dbcsr
subroutine, public copy_fm_to_dbcsr(fm, matrix, keep_sparsity)
Copy a BLACS matrix to a dbcsr matrix.
Definition cp_dbcsr_operations.F:111
cp_ddapc
Density Derived atomic point charges from a QM calculation (see Bloechl, J. Chem. Phys....
Definition cp_ddapc.F:15
cp_ddapc::cp_ddapc_apply_cd
subroutine, public cp_ddapc_apply_cd(qs_env, rho_tot_gspace, energy, v_hartree_gspace, calculate_forces, itype_of_density)
Routine to couple/decouple periodic images with the Bloechl scheme.
Definition cp_ddapc.F:226
cp_fm_struct
represent the structure of a full matrix
Definition cp_fm_struct.F:14
cp_fm_struct::cp_fm_struct_create
subroutine, public cp_fm_struct_create(fmstruct, para_env, context, nrow_global, ncol_global, nrow_block, ncol_block, descriptor, first_p_pos, local_leading_dimension, template_fmstruct, square_blocks, force_block)
allocates and initializes a full matrix structure
Definition cp_fm_struct.F:132
cp_fm_struct::cp_fm_struct_release
subroutine, public cp_fm_struct_release(fmstruct)
releases a full matrix structure
Definition cp_fm_struct.F:351
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
cp_fm_types::cp_fm_get_info
subroutine, public cp_fm_get_info(matrix, name, nrow_global, ncol_global, nrow_block, ncol_block, nrow_local, ncol_local, row_indices, col_indices, local_data, context, nrow_locals, ncol_locals, matrix_struct, para_env)
returns all kind of information about the full matrix
Definition cp_fm_types.F:1009
cp_fm_types::cp_fm_set_all
subroutine, public cp_fm_set_all(matrix, alpha, beta)
set all elements of a matrix to the same value, and optionally the diagonal to a different one
Definition cp_fm_types.F:528
cp_fm_types::cp_fm_create
subroutine, public cp_fm_create(matrix, matrix_struct, name, use_sp)
creates a new full matrix with the given structure
Definition cp_fm_types.F:164
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:853
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1063
cp_output_handling::cp_p_file
integer, parameter, public cp_p_file
Definition cp_output_handling.F:103
cp_output_handling::cp_print_key_should_output
integer function, public cp_print_key_should_output(iteration_info, basis_section, print_key_path, used_print_key, first_time)
returns what should be done with the given property if btest(res,cp_p_store) then the property should...
Definition cp_output_handling.F:345
hfx_admm_utils
Utilities for hfx and admm methods.
Definition hfx_admm_utils.F:17
hfx_admm_utils::tddft_hfx_matrix
subroutine, public tddft_hfx_matrix(matrix_ks, rho_ao, qs_env, update_energy, recalc_integrals, external_hfx_sections, external_x_data, external_para_env)
Add the hfx contributions to the Hamiltonian.
Definition hfx_admm_utils.F:2480
hfx_derivatives
Routines to calculate derivatives with respect to basis function origin.
Definition hfx_derivatives.F:14
hfx_derivatives::derivatives_four_center
subroutine, public derivatives_four_center(qs_env, rho_ao, rho_ao_resp, hfx_section, para_env, irep, use_virial, adiabatic_rescale_factor, resp_only, external_x_data)
computes four center derivatives for a full basis set and updates the forcesfock_4c arrays....
Definition hfx_derivatives.F:117
hfx_types
Types and set/get functions for HFX.
Definition hfx_types.F:15
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::sic_list_unpaired
integer, parameter, public sic_list_unpaired
Definition input_constants.F:575
input_constants::sic_mauri_spz
integer, parameter, public sic_mauri_spz
Definition input_constants.F:570
input_constants::cdft_beta_constraint
integer, parameter, public cdft_beta_constraint
Definition input_constants.F:773
input_constants::cdft_magnetization_constraint
integer, parameter, public cdft_magnetization_constraint
Definition input_constants.F:773
input_constants::sic_list_all
integer, parameter, public sic_list_all
Definition input_constants.F:575
input_constants::cdft_charge_constraint
integer, parameter, public cdft_charge_constraint
Definition input_constants.F:773
input_constants::sic_eo
integer, parameter, public sic_eo
Definition input_constants.F:570
input_constants::do_ppl_grid
integer, parameter, public do_ppl_grid
Definition input_constants.F:275
input_constants::do_admm_aux_exch_func_none
integer, parameter, public do_admm_aux_exch_func_none
Definition input_constants.F:870
input_constants::sic_mauri_us
integer, parameter, public sic_mauri_us
Definition input_constants.F:570
input_constants::sic_none
integer, parameter, public sic_none
Definition input_constants.F:570
input_constants::cdft_alpha_constraint
integer, parameter, public cdft_alpha_constraint
Definition input_constants.F:773
input_constants::sic_ad
integer, parameter, public sic_ad
Definition input_constants.F:570
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition input_section_types.F:15
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition input_section_types.F:731
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition input_section_types.F:1047
kahan_sum
sums arrays of real/complex numbers with much reduced round-off as compared to a naive implementation...
Definition kahan_sum.F:29
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kpoint_types
Types and basic routines needed for a kpoint calculation.
Definition kpoint_types.F:15
kpoint_types::get_kpoint_info
subroutine, public get_kpoint_info(kpoint, kp_scheme, nkp_grid, kp_shift, symmetry, verbose, full_grid, use_real_wfn, eps_geo, parallel_group_size, kp_range, nkp, xkp, wkp, para_env, blacs_env_all, para_env_kp, para_env_inter_kp, blacs_env, kp_env, kp_aux_env, mpools, iogrp, nkp_groups, kp_dist, cell_to_index, index_to_cell, sab_nl, sab_nl_nosym)
Retrieve information from a kpoint environment.
Definition kpoint_types.F:365
lri_environment_methods
Calculates integral matrices for LRIGPW method lri : local resolution of the identity.
Definition lri_environment_methods.F:18
lri_environment_methods::v_int_ppl_update
subroutine, public v_int_ppl_update(qs_env, lri_v_int, calculate_forces)
...
Definition lri_environment_methods.F:1189
lri_environment_types
contains the types and subroutines for dealing with the lri_env lri : local resolution of the identit...
Definition lri_environment_types.F:18
lri_forces
Calculates forces for LRIGPW method lri : local resolution of the identity.
Definition lri_forces.F:16
lri_forces::calculate_lri_forces
subroutine, public calculate_lri_forces(lri_env, lri_density, qs_env, pmatrix, atomic_kind_set)
calculates the lri forces
Definition lri_forces.F:81
lri_forces::calculate_ri_forces
subroutine, public calculate_ri_forces(lri_env, lri_density, qs_env, pmatrix, atomic_kind_set)
calculates the ri forces
Definition lri_forces.F:673
lri_ks_methods
routines that build the Kohn-Sham matrix for the LRIGPW and xc parts
Definition lri_ks_methods.F:15
lri_ks_methods::calculate_lri_ks_matrix
subroutine, public calculate_lri_ks_matrix(lri_env, lri_v_int, h_matrix, atomic_kind_set, cell_to_index)
update of LRIGPW KS matrix
Definition lri_ks_methods.F:65
lri_ks_methods::calculate_ri_ks_matrix
subroutine, public calculate_ri_ks_matrix(lri_env, lri_v_int, h_matrix, s_matrix, atomic_kind_set, ispin)
update of RIGPW KS matrix
Definition lri_ks_methods.F:285
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
ps_implicit_types
Types containing essential information for running implicit (iterative) Poisson solver.
Definition ps_implicit_types.F:15
ps_implicit_types::neumann_bc
integer, parameter, public neumann_bc
Definition ps_implicit_types.F:32
ps_implicit_types::mixed_bc
integer, parameter, public mixed_bc
Definition ps_implicit_types.F:32
ps_implicit_types::mixed_periodic_bc
integer, parameter, public mixed_periodic_bc
Definition ps_implicit_types.F:32
ps_implicit_types::periodic_bc
integer, parameter, public periodic_bc
Definition ps_implicit_types.F:32
pw_env_types
container for various plainwaves related things
Definition pw_env_types.F:14
pw_env_types::pw_env_get
subroutine, public pw_env_get(pw_env, pw_pools, cube_info, gridlevel_info, auxbas_pw_pool, auxbas_grid, auxbas_rs_desc, auxbas_rs_grid, rs_descs, rs_grids, xc_pw_pool, vdw_pw_pool, poisson_env, interp_section)
returns the various attributes of the pw env
Definition pw_env_types.F:113
pw_methods
Definition pw_methods.F:25
pw_poisson_methods
Definition pw_poisson_methods.F:13
pw_poisson_types
functions related to the poisson solver on regular grids
Definition pw_poisson_types.F:22
pw_poisson_types::pw_poisson_implicit
integer, parameter, public pw_poisson_implicit
Definition pw_poisson_types.F:66
pw_pool_types
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:24
pw_types
Definition pw_types.F:24
qs_cdft_types
Defines CDFT control structures.
Definition qs_cdft_types.F:14
qs_charges_types
container for information about total charges on the grids
Definition qs_charges_types.F:14
qs_collocate_density
Calculate the plane wave density by collocating the primitive Gaussian functions (pgf).
Definition qs_collocate_density.F:38
qs_collocate_density::calculate_rho_elec
subroutine, public calculate_rho_elec(matrix_p, matrix_p_kp, rho, rho_gspace, total_rho, ks_env, soft_valid, compute_tau, compute_grad, basis_type, der_type, idir, task_list_external, pw_env_external)
computes the density corresponding to a given density matrix on the grid
Definition qs_collocate_density.F:1715
qs_energy_types
Definition qs_energy_types.F:14
qs_environment_types
Definition qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, rhoz_cneo_set, ecoul_1c, rho0_s_rs, rho0_s_gs, rhoz_cneo_s_rs, rhoz_cneo_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, harris_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, wanniercentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, eeq, rhs, do_rixs, tb_tblite)
Get the QUICKSTEP environment.
Definition qs_environment_types.F:526
qs_force_types
Definition qs_force_types.F:13
qs_integrate_potential
Integrate single or product functions over a potential on a RS grid.
Definition qs_integrate_potential.F:22
qs_kind_types
Define the quickstep kind type and their sub types.
Definition qs_kind_types.F:23
qs_kind_types::get_qs_kind_set
subroutine, public get_qs_kind_set(qs_kind_set, all_potential_present, tnadd_potential_present, gth_potential_present, sgp_potential_present, paw_atom_present, dft_plus_u_atom_present, maxcgf, maxsgf, maxco, maxco_proj, maxgtops, maxlgto, maxlprj, maxnset, maxsgf_set, ncgf, npgf, nset, nsgf, nshell, maxpol, maxlppl, maxlppnl, maxppnl, nelectron, maxder, max_ngrid_rad, max_sph_harm, maxg_iso_not0, lmax_rho0, basis_rcut, basis_type, total_zeff_corr, npgf_seg, cneo_potential_present, nkind_q, natom_q)
Get attributes of an atomic kind set.
Definition qs_kind_types.F:908
qs_ks_qmmm_methods
Definition qs_ks_qmmm_methods.F:11
qs_ks_qmmm_methods::qmmm_modify_hartree_pot
subroutine, public qmmm_modify_hartree_pot(v_hartree, v_qmmm, scale)
Modify the hartree potential in order to include the QM/MM correction.
Definition qs_ks_qmmm_methods.F:205
qs_ks_types
Definition qs_ks_types.F:15
qs_ks_types::get_ks_env
subroutine, public get_ks_env(ks_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, complex_ks, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, kinetic, matrix_s, matrix_s_ri_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_ri_aux_kp, matrix_ks_im_kp, rho, rho_xc, vppl, rho_core, rho_nlcc, rho_nlcc_g, vee, neighbor_list_id, sab_orb, sab_all, sac_ae, sac_ppl, sac_lri, sap_ppnl, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_pp, sab_xtb_nonbond, sab_vdw, sab_scp, sab_almo, sab_kp, sab_kp_nosym, sab_cneo, task_list, task_list_soft, kpoints, do_kpoints, atomic_kind_set, qs_kind_set, cell, cell_ref, use_ref_cell, particle_set, energy, force, local_particles, local_molecules, molecule_kind_set, molecule_set, subsys, cp_subsys, virial, results, atprop, nkind, natom, dft_control, dbcsr_dist, distribution_2d, pw_env, para_env, blacs_env, nelectron_total, nelectron_spin)
...
Definition qs_ks_types.F:336
qs_ks_utils
routines that build the Kohn-Sham matrix (i.e calculate the coulomb and xc parts
Definition qs_ks_utils.F:22
qs_ks_utils::print_densities
subroutine, public print_densities(qs_env, rho)
...
Definition qs_ks_utils.F:878
qs_ks_utils::get_embed_potential_energy
subroutine, public get_embed_potential_energy(qs_env, rho, v_rspace_embed, dft_control, embed_corr, just_energy)
...
Definition qs_ks_utils.F:1805
qs_ks_utils::low_spin_roks
subroutine, public low_spin_roks(energy, qs_env, dft_control, do_hfx, just_energy, calculate_forces, auxbas_pw_pool)
do ROKS calculations yielding low spin states
Definition qs_ks_utils.F:150
qs_ks_utils::sum_up_and_integrate
subroutine, public sum_up_and_integrate(qs_env, ks_matrix, rho, my_rho, vppl_rspace, v_rspace_new, v_rspace_new_aux_fit, v_tau_rspace, v_tau_rspace_aux_fit, v_sic_rspace, v_spin_ddapc_rest_r, v_sccs_rspace, v_rspace_embed, cdft_control, calculate_forces)
Sum up all potentials defined on the grid and integrate.
Definition qs_ks_utils.F:1271
qs_ks_utils::print_detailed_energy
subroutine, public print_detailed_energy(qs_env, dft_control, input, energy, mulliken_order_p)
Print detailed energies.
Definition qs_ks_utils.F:1026
qs_ks_utils::calculate_zmp_potential
subroutine, public calculate_zmp_potential(qs_env, v_rspace_new, rho, exc)
Calculate the ZMP potential and energy as in Zhao, Morrison Parr PRA 50i, 2138 (1994) V_c^\lambda def...
Definition qs_ks_utils.F:1692
qs_ks_utils::calc_v_sic_rspace
subroutine, public calc_v_sic_rspace(v_sic_rspace, energy, qs_env, dft_control, rho, poisson_env, just_energy, calculate_forces, auxbas_pw_pool)
do sic calculations on the spin density
Definition qs_ks_utils.F:759
qs_ks_utils::sic_explicit_orbitals
subroutine, public sic_explicit_orbitals(energy, qs_env, dft_control, poisson_env, just_energy, calculate_forces, auxbas_pw_pool)
do sic calculations on explicit orbitals
Definition qs_ks_utils.F:466
qs_ks_utils::compute_matrix_vxc
subroutine, public compute_matrix_vxc(qs_env, v_rspace, matrix_vxc)
compute matrix_vxc, defined via the potential created by qs_vxc_create ignores things like tau functi...
Definition qs_ks_utils.F:1197
qs_mo_types
Definition and initialisation of the mo data type.
Definition qs_mo_types.F:22
qs_mo_types::get_mo_set
subroutine, public get_mo_set(mo_set, maxocc, homo, lfomo, nao, nelectron, n_el_f, nmo, eigenvalues, occupation_numbers, mo_coeff, mo_coeff_b, uniform_occupation, kts, mu, flexible_electron_count)
Get the components of a MO set data structure.
Definition qs_mo_types.F:397
qs_rho_types
superstucture that hold various representations of the density and keeps track of which ones are vali...
Definition qs_rho_types.F:18
qs_rho_types::qs_rho_get
subroutine, public qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
returns info about the density described by this object. If some representation is not available an e...
Definition qs_rho_types.F:229
task_list_types
types for task lists
Definition task_list_types.F:14
virial_types
Definition virial_types.F:13
xc
Exchange and Correlation functional calculations.
Definition xc.F:17
xc::xc_exc_calc
real(kind=dp) function, public xc_exc_calc(rho_r, rho_g, tau, xc_section, pw_pool)
calculates just the exchange and correlation energy (no vxc)
Definition xc.F:1456
xc::xc_vxc_pw_create1
subroutine, public xc_vxc_pw_create1(vxc_rho, vxc_tau, rho_r, rho_g, tau, exc, xc_section, pw_pool, compute_virial, virial_xc, exc_r)
Exchange and Correlation functional calculations. depending on the selected functional_routine calls ...
Definition xc.F:150
admm_types::admm_type
stores some data used in wavefunction fitting
Definition admm_types.F:120
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:55
cp_control_types::dft_control_type
Definition cp_control_types.F:598
cp_dbcsr_api::dbcsr_p_type
Definition cp_dbcsr_api.F:170
cp_dbcsr_api::dbcsr_type
Definition cp_dbcsr_api.F:174
cp_fm_struct::cp_fm_struct_type
keeps the information about the structure of a full matrix
Definition cp_fm_struct.F:82
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:113
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
hfx_types::hfx_type
stores some data used in construction of Kohn-Sham matrix
Definition hfx_types.F:510
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:127
kpoint_types::kpoint_type
Contains information about kpoints.
Definition kpoint_types.F:150
lri_environment_types::lri_density_type
Definition lri_environment_types.F:359
lri_environment_types::lri_environment_type
Definition lri_environment_types.F:271
lri_environment_types::lri_kind_type
Definition lri_environment_types.F:332
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
pw_env_types::pw_env_type
contained for different pw related things
Definition pw_env_types.F:70
pw_poisson_types::pw_poisson_type
environment for the poisson solver
Definition pw_poisson_types.F:122
pw_pool_types::pw_pool_type
Manages a pool of grids (to be used for example as tmp objects), but can also be used to instantiate ...
Definition pw_pool_types.F:83
pw_types::pw_c1d_gs_type
Definition pw_types.F:127
pw_types::pw_r3d_rs_type
Definition pw_types.F:62
qs_cdft_types::cdft_control_type
Definition qs_cdft_types.F:219
qs_charges_types::qs_charges_type
Container for information about total charges on the grids.
Definition qs_charges_types.F:41
qs_energy_types::qs_energy_type
Definition qs_energy_types.F:25
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:220
qs_force_types::qs_force_type
Definition qs_force_types.F:28
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:177
qs_ks_types::qs_ks_env_type
calculation environment to calculate the ks matrix, holds all the needed vars. assumes that the core ...
Definition qs_ks_types.F:137
qs_mo_types::mo_set_type
Definition qs_mo_types.F:46
qs_rho_types::qs_rho_type
keeps the density in various representations, keeping track of which ones are valid.
Definition qs_rho_types.F:62
task_list_types::task_list_type
Definition task_list_types.F:58
virial_types::virial_type
Definition virial_types.F:26